4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

C21H13F3N4O — CID 70691513

IUPAC4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(=O)n(Cc3cccnc3)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C21H13F3N4O/c22-21(23,24)17-10-16(8-7-15(17)11-25)28-19-6-2-1-5-18(19)27(20(28)29)13-14-4-3-9-26-12-14/h1-10,12H,13H2
InChIKeySYZJDPJWRVIHDM-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.13
Rot. Bonds3

About 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70691513) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID70691513
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(=O)n(Cc3cccnc3)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C21H13F3N4O/c22-21(23,24)17-10-16(8-7-15(17)11-25)28-19-6-2-1-5-18(19)27(20(28)29)13-14-4-3-9-26-12-14/h1-10,12H,13H2
InChIKeySYZJDPJWRVIHDM-UHFFFAOYSA-N
XLogP4.13
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethyl-N-(6-(trifluoromethyl)pyridin-3-yl)piperazine-1-carboxamide
CID 18753314
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 11155655
N-Arylpiperazine-1-carboxamide Derivative, 15
CID 11575794
N-Arylpiperazine-1-carboxamide Derivative, 32
CID 11697622
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyridin-3-yl)piperazine-1-carboxamide
CID 11539442
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11539737
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11575288
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11668856
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(4-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11690220
1,3-diethyl-5-[2-(3-methylphenyl)pyridin-3-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647076
3-[3-Methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 118077868
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 9869358

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 70691513) is 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2c(=O)n(Cc3cccnc3)c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SYZJDPJWRVIHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-21(23,24)17-10-16(8-7-15(17)11-25)28-19-6-2-1-5-18(19)27(20(28)29)13-14-4-3-9-26-12-14/h1-10,12H,13H2.
What are the key properties of 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-(pyridin-3-ylmethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).