3D structure for 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid (DB08400)

25243828
  -OEChem-10051721203D

46 48  0     0  0  0  0  0  0999 V2000
   -5.6879    2.8375    0.2389 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    3.5291   -0.5070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    2.3476   -1.7884 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    2.8199    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    3.7066    0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -2.2609    1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    1.6929   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.4690   -0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.9251   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.2901    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.7508   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.5958   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    0.5794   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.2166    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.6782    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7925    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.2484    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -3.5374   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -2.6780    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -3.9670   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -3.5374   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.0978    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.6497    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    1.1945   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.5192    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.6636   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.4477   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -0.9707   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.3160    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.2320    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -1.5732   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.7876    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.6408   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.4442    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    0.7132   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.6069   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.1022    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.0149    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.5877    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -3.8777   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -4.6358   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -3.8774   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027    3.6153    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -1.1887    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    0.8891    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    1.1466   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KUEKMTNOUPAOBS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)N1CCC(CC2=CC(OC3=NC=C(C=C3)C(F)(F)F)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)

> <INCHI_KEY>
KUEKMTNOUPAOBS-UHFFFAOYSA-N

> <FORMULA>
C19H19F3N2O3

> <MOLECULAR_WEIGHT>
380.361

> <EXACT_MASS>
380.134777099

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992261996021171

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10250709652777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.361139516666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8858669218598845

> <JCHEM_PKA_STRONGEST_BASIC>
0.7919081316190747

> <JCHEM_POLAR_SURFACE_AREA>
62.66000000000001

> <JCHEM_REFRACTIVITY>
92.87150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid (DB08400)

Structure for 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid (DB08400)