1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide

C27H21F4N5O2 — CID 155253785

IUPAC1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
SMILESN#Cc1cccc(F)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(C(N)=O)cccc32)C1
InChIInChI=1S/C27H21F4N5O2/c28-21-9-3-6-16(13-32)23(21)34-12-11-18(15-34)36-22-10-4-7-19(25(33)37)24(22)35(26(36)38)14-17-5-1-2-8-20(17)27(29,30)31/h1-10,18H,11-12,14-15H2,(H2,33,37)
InChIKeyOFFKVZBOEOCRIN-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.43
Rot. Bonds5

About 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide

1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 155253785) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
PubChem CID155253785
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
SMILESN#Cc1cccc(F)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(C(N)=O)cccc32)C1
InChIInChI=1S/C27H21F4N5O2/c28-21-9-3-6-16(13-32)23(21)34-12-11-18(15-34)36-22-10-4-7-19(25(33)37)24(22)35(26(36)38)14-17-5-1-2-8-20(17)27(29,30)31/h1-10,18H,11-12,14-15H2,(H2,33,37)
InChIKeyOFFKVZBOEOCRIN-UHFFFAOYSA-N
XLogP4.43
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
CID 142623715
1-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139332235
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917
1-[(3R)-1-[2-fluoro-6-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623704
3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile
CID 139333966
1-[1-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluorophenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139329846
1-[1-(2-fluoro-6-methylphenyl)piperidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139331605
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623750
1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 151044192
1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623717
4-methoxy-1-[1-[2-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253732
1-[1-(2,6-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?
The IUPAC name of 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide (CID 155253785) is 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide is N#Cc1cccc(F)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(C(N)=O)cccc32)C1.
What is the InChIKey of 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?
The InChIKey is OFFKVZBOEOCRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c28-21-9-3-6-16(13-32)23(21)34-12-11-18(15-34)36-22-10-4-7-19(25(33)37)24(22)35(26(36)38)14-17-5-1-2-8-20(17)27(29,30)31/h1-10,18H,11-12,14-15H2,(H2,33,37).
What are the key properties of 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?
1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 155253785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).