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

C28H26Cl2N4O2 — CID 20739895

IUPAC2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCCCC1NC(=O)c1ccc2nc(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1
InChIInChI=1S/C28H26Cl2N4O2/c1-16-4-2-3-5-23(16)34-28(36)19-10-13-24-25(14-19)33-26(32-24)17-6-8-18(9-7-17)27(35)31-20-11-12-21(29)22(30)15-20/h6-16,23H,2-5H2,1H3,(H,31,35)(H,32,33)(H,34,36)
InChIKeyVNSHPCXRKICTHC-UHFFFAOYSA-N
MW521.45 g/mol
LogP7.10
Rot. Bonds5

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

2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739895) 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-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739895
Molecular FormulaC28H26Cl2N4O2
Molecular Weight521.45 g/mol
Exact Mass520.14
IUPAC Name2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCCCC1NC(=O)c1ccc2nc(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1
InChIInChI=1S/C28H26Cl2N4O2/c1-16-4-2-3-5-23(16)34-28(36)19-10-13-24-25(14-19)33-26(32-24)17-6-8-18(9-7-17)27(35)31-20-11-12-21(29)22(30)15-20/h6-16,23H,2-5H2,1H3,(H,31,35)(H,32,33)(H,34,36)
InChIKeyVNSHPCXRKICTHC-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-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (CID 20739895) is 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is CC1CCCCC1NC(=O)c1ccc2nc(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is VNSHPCXRKICTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c1-16-4-2-3-5-23(16)34-28(36)19-10-13-24-25(14-19)33-26(32-24)17-6-8-18(9-7-17)27(35)31-20-11-12-21(29)22(30)15-20/h6-16,23H,2-5H2,1H3,(H,31,35)(H,32,33)(H,34,36).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]-N-(2-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-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).