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

C28H21ClN4O3 — CID 20739914

IUPAC2-[4-[(4-chlorophenyl)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/C28H21ClN4O3/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/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyMKXAYJFVCRWMCM-UHFFFAOYSA-N
MW496.95 g/mol
LogP6.40
Rot. Bonds6

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

2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739914) has the molecular formula C28H21ClN4O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739914
Molecular FormulaC28H21ClN4O3
Molecular Weight496.95 g/mol
Exact Mass496.13
IUPAC Name2-[4-[(4-chlorophenyl)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/C28H21ClN4O3/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/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyMKXAYJFVCRWMCM-UHFFFAOYSA-N
XLogP6.40
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 20739914) is 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)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-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is MKXAYJFVCRWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3/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/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).