2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C28H27ClN4O3 — CID 142169539

IUPAC2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CCC(Cl)CC5)cc4)[nH]c3c2)cc1
InChIInChI=1S/C28H27ClN4O3/c1-36-23-13-11-22(12-14-23)31-28(35)19-6-15-24-25(16-19)33-26(32-24)17-2-4-18(5-3-17)27(34)30-21-9-7-20(29)8-10-21/h2-6,11-16,20-21H,7-10H2,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyFIYHMZROHHSSKQ-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 142169539) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID142169539
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CCC(Cl)CC5)cc4)[nH]c3c2)cc1
InChIInChI=1S/C28H27ClN4O3/c1-36-23-13-11-22(12-14-23)31-28(35)19-6-15-24-25(16-19)33-26(32-24)17-2-4-18(5-3-17)27(34)30-21-9-7-20(29)8-10-21/h2-6,11-16,20-21H,7-10H2,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyFIYHMZROHHSSKQ-UHFFFAOYSA-N
XLogP5.77
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide
CID 9969021
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
N-[4-(trifluoromethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 2226166
N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 16279719
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
N-[5-(1H-1,3-Benzodiazol-2-YL)-2-methylphenyl]-3-propoxybenzamide
CID 15991043
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxybenzamide
CID 5343894
2-(4-p-Tolyloxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 9902666
2-[4-(4-Methoxy-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9924991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 142169539) is 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CCC(Cl)CC5)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is FIYHMZROHHSSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-36-23-13-11-22(12-14-23)31-28(35)19-6-15-24-25(16-19)33-26(32-24)17-2-4-18(5-3-17)27(34)30-21-9-7-20(29)8-10-21/h2-6,11-16,20-21H,7-10H2,1H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorocyclohexyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142169539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).