4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane

C22H23F3N4O2S2 — CID 159134202

IUPAC4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane
SMILESCC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@H]3CCCC[C@@H]32)cn1.S.S
InChIInChI=1S/C22H19F3N4O2.2H2S/c1-13(30)18-9-8-16(12-27-18)29-20-5-3-2-4-19(20)28(21(29)31)15-7-6-14(11-26)17(10-15)22(23,24)25;;/h6-10,12,19-20H,2-5H2,1H3;2*1H2/t19-,20-;;/m0../s1
InChIKeyKHGSMPMALLSQMT-TULUPMBKSA-N
MW496.58 g/mol
LogP5.16
Rot. Bonds3

About 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane

4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane (PubChem CID 159134202) has the molecular formula C22H23F3N4O2S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane.

Molecular Properties

Compound Name4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane
PubChem CID159134202
Molecular FormulaC22H23F3N4O2S2
Molecular Weight496.58 g/mol
Exact Mass496.12
IUPAC Name4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane
SMILESCC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@H]3CCCC[C@@H]32)cn1.S.S
InChIInChI=1S/C22H19F3N4O2.2H2S/c1-13(30)18-9-8-16(12-27-18)29-20-5-3-2-4-19(20)28(21(29)31)15-7-6-14(11-26)17(10-15)22(23,24)25;;/h6-10,12,19-20H,2-5H2,1H3;2*1H2/t19-,20-;;/m0../s1
InChIKeyKHGSMPMALLSQMT-TULUPMBKSA-N
XLogP5.16
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane with MolForge

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Related Compounds

4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
CID 71599289
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56961126
4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 142104795
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134350608
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364625
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane?
The IUPAC name of 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane (CID 159134202) is 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane.
What is the SMILES notation for 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane?
The canonical SMILES for 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane is CC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@H]3CCCC[C@@H]32)cn1.S.S.
What is the InChIKey of 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane?
The InChIKey is KHGSMPMALLSQMT-TULUPMBKSA-N. The full InChI is InChI=1S/C22H19F3N4O2.2H2S/c1-13(30)18-9-8-16(12-27-18)29-20-5-3-2-4-19(20)28(21(29)31)15-7-6-14(11-26)17(10-15)22(23,24)25;;/h6-10,12,19-20H,2-5H2,1H3;2*1H2/t19-,20-;;/m0../s1.
What are the key properties of 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane?
4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane has a molecular weight of 496.58 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane is sourced from PubChem (CID 159134202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).