1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide

C29H22ClFN4O2 — CID 166377011

IUPAC1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)NCc2ccccc2F)c1)c1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C29H22ClFN4O2/c30-24-12-11-22(15-23(24)29(37)32-16-21-8-4-5-9-25(21)31)34-28(36)20-10-13-27-26(14-20)33-18-35(27)17-19-6-2-1-3-7-19/h1-15,18H,16-17H2,(H,32,37)(H,34,36)
InChIKeyUANAOWVBMNKWFD-UHFFFAOYSA-N
MW512.97 g/mol
LogP6.06
Rot. Bonds7

About 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide

1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide (PubChem CID 166377011) has the molecular formula C29H22ClFN4O2 and a molecular weight of 512.97 g/mol. Its IUPAC name is 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide
PubChem CID166377011
Molecular FormulaC29H22ClFN4O2
Molecular Weight512.97 g/mol
Exact Mass512.14
IUPAC Name1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)NCc2ccccc2F)c1)c1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C29H22ClFN4O2/c30-24-12-11-22(15-23(24)29(37)32-16-21-8-4-5-9-25(21)31)34-28(36)20-10-13-27-26(14-20)33-18-35(27)17-19-6-2-1-3-7-19/h1-15,18H,16-17H2,(H,32,37)(H,34,36)
InChIKeyUANAOWVBMNKWFD-UHFFFAOYSA-N
XLogP6.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 66637595
1-[(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)ethyl]benzimidazole-5-carboxamide
CID 74930486
4-N-(3-chloro-4-methylphenyl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086459
N-butyl-1-[(4-chlorophenyl)methyl]benzimidazole-5-carboxamide
CID 71711224
5-[(1-aminocyclopentanecarbonyl)amino]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
CID 119286595
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 5082380
N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119286599
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182
1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 166629550
N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]piperidine-2-carboxamide;hydrochloride
CID 119286589
N-(3,4-dichlorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189570

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide (CID 166377011) is 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(=O)NCc2ccccc2F)c1)c1ccc2c(c1)ncn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide?
The InChIKey is UANAOWVBMNKWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN4O2/c30-24-12-11-22(15-23(24)29(37)32-16-21-8-4-5-9-25(21)31)34-28(36)20-10-13-27-26(14-20)33-18-35(27)17-19-6-2-1-3-7-19/h1-15,18H,16-17H2,(H,32,37)(H,34,36).
What are the key properties of 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide?
1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-chloro-3-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 166377011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).