2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H31N3O3 — CID 23515900

IUPAC2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)NC(c3ccccc3)c3ccccc3)c1)n2C1CCCCC1
InChIInChI=1S/C34H31N3O3/c38-33(36-31(23-11-4-1-5-12-23)24-13-6-2-7-14-24)26-16-10-15-25(21-26)32-35-29-22-27(34(39)40)19-20-30(29)37(32)28-17-8-3-9-18-28/h1-2,4-7,10-16,19-22,28,31H,3,8-9,17-18H2,(H,36,38)(H,39,40)
InChIKeyCHJXUVWBWNWEBH-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.43
Rot. Bonds7

About 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515900) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23515900
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)NC(c3ccccc3)c3ccccc3)c1)n2C1CCCCC1
InChIInChI=1S/C34H31N3O3/c38-33(36-31(23-11-4-1-5-12-23)24-13-6-2-7-14-24)26-16-10-15-25(21-26)32-35-29-22-27(34(39)40)19-20-30(29)37(32)28-17-8-3-9-18-28/h1-2,4-7,10-16,19-22,28,31H,3,8-9,17-18H2,(H,36,38)(H,39,40)
InChIKeyCHJXUVWBWNWEBH-UHFFFAOYSA-N
XLogP7.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515899
2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515901
1-cyclopentyl-2-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515648
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515501
1-cyclohexyl-2-[3-(1,2-dihydropyridin-3-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 142073820
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515533
1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515504
2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515885
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515886
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515900) is 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)NC(c3ccccc3)c3ccccc3)c1)n2C1CCCCC1.
What is the InChIKey of 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is CHJXUVWBWNWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c38-33(36-31(23-11-4-1-5-12-23)24-13-6-2-7-14-24)26-16-10-15-25(21-26)32-35-29-22-27(34(39)40)19-20-30(29)37(32)28-17-8-3-9-18-28/h1-2,4-7,10-16,19-22,28,31H,3,8-9,17-18H2,(H,36,38)(H,39,40).
What are the key properties of 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 529.64 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).