N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide

C31H30N4O — CID 118087996

IUPACN-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCC(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)ncn3Cc2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C31H30N4O/c1-21(2)25-6-4-7-26(16-25)22(3)34-31(36)27-13-14-30-29(17-27)33-20-35(30)19-23-9-11-24(12-10-23)28-8-5-15-32-18-28/h4-18,20-22H,19H2,1-3H3,(H,34,36)/t22-/m0/s1
InChIKeyKOAUFENNMAZIQM-QFIPXVFZSA-N
MW474.61 g/mol
LogP6.76
Rot. Bonds7

About N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide

N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 118087996) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID118087996
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC NameN-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCC(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)ncn3Cc2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C31H30N4O/c1-21(2)25-6-4-7-26(16-25)22(3)34-31(36)27-13-14-30-29(17-27)33-20-35(30)19-23-9-11-24(12-10-23)28-8-5-15-32-18-28/h4-18,20-22H,19H2,1-3H3,(H,34,36)/t22-/m0/s1
InChIKeyKOAUFENNMAZIQM-QFIPXVFZSA-N
XLogP6.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate
CID 71572287
carbon dioxide;3-methyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indazole-5-carboxamide
CID 157403515
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118
bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 162083136
1-[(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)ethyl]benzimidazole-5-carboxamide
CID 74930486
carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 160630529
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 118087994
3-(chloromethyl)-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 81403974
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572066

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide (CID 118087996) is N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide is CC(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)ncn3Cc2ccc(-c3cccnc3)cc2)c1.
What is the InChIKey of N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is KOAUFENNMAZIQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30N4O/c1-21(2)25-6-4-7-26(16-25)22(3)34-31(36)27-13-14-30-29(17-27)33-20-35(30)19-23-9-11-24(12-10-23)28-8-5-15-32-18-28/h4-18,20-22H,19H2,1-3H3,(H,34,36)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide?
N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118087996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).