2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide

C28H26Cl2N4O2 — CID 20739897

IUPAC2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2ccc3nc(-c4ccc(C(=O)Nc5ccc(Cl)c(Cl)c5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C28H26Cl2N4O2/c1-16-2-9-20(10-3-16)31-28(36)19-8-13-24-25(14-19)34-26(33-24)17-4-6-18(7-5-17)27(35)32-21-11-12-22(29)23(30)15-21/h4-8,11-16,20H,2-3,9-10H2,1H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyYXEANZZHRFPVIM-UHFFFAOYSA-N
MW521.45 g/mol
LogP7.10
Rot. Bonds5

About 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide

2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739897) has the molecular formula C28H26Cl2N4O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739897
Molecular FormulaC28H26Cl2N4O2
Molecular Weight521.45 g/mol
Exact Mass520.14
IUPAC Name2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2ccc3nc(-c4ccc(C(=O)Nc5ccc(Cl)c(Cl)c5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C28H26Cl2N4O2/c1-16-2-9-20(10-3-16)31-28(36)19-8-13-24-25(14-19)34-26(33-24)17-4-6-18(7-5-17)27(35)32-21-11-12-22(29)23(30)15-21/h4-8,11-16,20H,2-3,9-10H2,1H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyYXEANZZHRFPVIM-UHFFFAOYSA-N
XLogP7.10
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (CID 20739897) is 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is CC1CCC(NC(=O)c2ccc3nc(-c4ccc(C(=O)Nc5ccc(Cl)c(Cl)c5)cc4)[nH]c3c2)CC1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is YXEANZZHRFPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c1-16-2-9-20(10-3-16)31-28(36)19-8-13-24-25(14-19)34-26(33-24)17-4-6-18(7-5-17)27(35)32-21-11-12-22(29)23(30)15-21/h4-8,11-16,20H,2-3,9-10H2,1H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 521.45 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).