1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid

C28H28N4O3 — CID 23515556

IUPAC1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCc3cccnc3)cc1)n2C1CCCCC1
InChIInChI=1S/C28H28N4O3/c33-27(30-16-14-19-5-4-15-29-18-19)21-10-8-20(9-11-21)26-31-24-17-22(28(34)35)12-13-25(24)32(26)23-6-2-1-3-7-23/h4-5,8-13,15,17-18,23H,1-3,6-7,14,16H2,(H,30,33)(H,34,35)
InChIKeyQNXKUSGSWSFKGM-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.27
Rot. Bonds7

About 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515556) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515556
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCc3cccnc3)cc1)n2C1CCCCC1
InChIInChI=1S/C28H28N4O3/c33-27(30-16-14-19-5-4-15-29-18-19)21-10-8-20(9-11-21)26-31-24-17-22(28(34)35)12-13-25(24)32(26)23-6-2-1-3-7-23/h4-5,8-13,15,17-18,23H,1-3,6-7,14,16H2,(H,30,33)(H,34,35)
InChIKeyQNXKUSGSWSFKGM-UHFFFAOYSA-N
XLogP5.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515730
2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515594
1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515620
2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23516010
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515558
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515634
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516004
1-cyclopentyl-2-[3-(3-hydroxypropyl)phenyl]benzimidazole-5-carboxylic acid
CID 71216208

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid (CID 23515556) is 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCc3cccnc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is QNXKUSGSWSFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-27(30-16-14-19-5-4-15-29-18-19)21-10-8-20(9-11-21)26-31-24-17-22(28(34)35)12-13-25(24)32(26)23-6-2-1-3-7-23/h4-5,8-13,15,17-18,23H,1-3,6-7,14,16H2,(H,30,33)(H,34,35).
What are the key properties of 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).