3D structure for N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE (DB07383)

445824
  -OEChem-10051721013D

33 33  0     1  0  0  0  0  0999 V2000
    2.7307   -0.1499    1.7116 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.9952   -0.1004 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -0.9017    0.2380 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.3047    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -1.1219   -1.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    2.0964    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    1.0546   -0.6529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.3142   -0.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8525   -1.0020   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -1.0910   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -0.7465   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -0.2530    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -1.4767    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.2920   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    2.1414    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.1592    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    0.6096   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    3.4477   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.1161    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.3076    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.9103   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -2.1732   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.2123   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -2.6034    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -1.2063   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -2.2888    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.8623   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -1.7236    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    1.4218   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    4.2648    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.6217   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    3.4257   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    0.1313    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(O)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
NETPVFJEHOGNPJ-JTQLQIEISA-N

> <FORMULA>
C12H14F3NO3

> <MOLECULAR_WEIGHT>
277.2397

> <EXACT_MASS>
277.092577934

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12440567313162136

> <JCHEM_AVERAGE_POLARIZABILITY>
23.743990429481602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.4013663833333332

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.818069450586782

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.859676671992024

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6906576016493378

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
61.28030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE (DB07383)

Structure for N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE (DB07383)