N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide

C33H31N3O — CID 118087994

IUPACN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)ccc2n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H31N3O/c1-22(28-9-6-10-29(19-28)27-15-16-27)34-33(37)30-17-18-32-31(20-30)35-23(2)36(32)21-24-11-13-26(14-12-24)25-7-4-3-5-8-25/h3-14,17-20,22,27H,15-16,21H2,1-2H3,(H,34,37)/t22-/m0/s1
InChIKeyLABPBOPZRFQDCS-QFIPXVFZSA-N
MW485.63 g/mol
LogP7.43
Rot. Bonds7

About N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide

N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 118087994) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID118087994
Molecular FormulaC33H31N3O
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC NameN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)ccc2n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H31N3O/c1-22(28-9-6-10-29(19-28)27-15-16-27)34-33(37)30-17-18-32-31(20-30)35-23(2)36(32)21-24-11-13-26(14-12-24)25-7-4-3-5-8-25/h3-14,17-20,22,27H,15-16,21H2,1-2H3,(H,34,37)/t22-/m0/s1
InChIKeyLABPBOPZRFQDCS-QFIPXVFZSA-N
XLogP7.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71571849
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 175635955
N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099362
(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 71711153
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid
CID 78008445
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
1,2-dimethyl-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 110765787
carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 160630529
2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
2-[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 71075559

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide (CID 118087994) is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide is Cc1nc2cc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)ccc2n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is LABPBOPZRFQDCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31N3O/c1-22(28-9-6-10-29(19-28)27-15-16-27)34-33(37)30-17-18-32-31(20-30)35-23(2)36(32)21-24-11-13-26(14-12-24)25-7-4-3-5-8-25/h3-14,17-20,22,27H,15-16,21H2,1-2H3,(H,34,37)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118087994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).