3D structure for 2-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone (DB03009)

448768
  -OEChem-11231911303D

35 36  0     0  0  0  0  0  0999 V2000
    0.5389    1.1270   -0.9722 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -1.8872    0.4958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -2.6075   -0.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -2.4622    1.1857 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    2.5278    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    2.9462   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.2201    0.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -0.2758   -0.3565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.0790   -0.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -2.0518   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939   -0.6290   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.0492   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.2663    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.1258    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    1.4046    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    1.2720    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    0.9893   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -0.4612   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    0.6049    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.8637    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.9761   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -2.6520   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -2.5226    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -0.6438   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.2165   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -1.7152   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -3.0680   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -0.0701    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    1.2916    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.1418    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -1.5025    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    2.2015    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.4762    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -1.0937   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    0.5285    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(SCC(=O)N2CCCCC2)=NC(=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)

> <INCHI_KEY>
UDBHGUOSOKOIAX-UHFFFAOYSA-N

> <FORMULA>
C12H14F3N3O2S

> <MOLECULAR_WEIGHT>
321.319

> <EXACT_MASS>
321.075882012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.391115652795996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-6-(trifluoromethyl)-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9816194243333329

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.133043550349118

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.511746184216613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3808756523490016

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
73.57939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <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 2-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone (DB03009)

Structure for 2-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone (DB03009)