2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide

C30H22Cl2N4O2 — CID 20739892

IUPAC2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC4CC4c4ccccc4)cc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H22Cl2N4O2/c31-23-12-8-19(14-24(23)32)29(37)33-21-10-6-18(7-11-21)28-34-25-13-9-20(15-27(25)35-28)30(38)36-26-16-22(26)17-4-2-1-3-5-17/h1-15,22,26H,16H2,(H,33,37)(H,34,35)(H,36,38)
InChIKeyRQXDRWRFYVIQJQ-UHFFFAOYSA-N
MW541.44 g/mol
LogP7.07
Rot. Bonds6

About 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide

2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739892) has the molecular formula C30H22Cl2N4O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739892
Molecular FormulaC30H22Cl2N4O2
Molecular Weight541.44 g/mol
Exact Mass540.11
IUPAC Name2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC4CC4c4ccccc4)cc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H22Cl2N4O2/c31-23-12-8-19(14-24(23)32)29(37)33-21-10-6-18(7-11-21)28-34-25-13-9-20(15-27(25)35-28)30(38)36-26-16-22(26)17-4-2-1-3-5-17/h1-15,22,26H,16H2,(H,33,37)(H,34,35)(H,36,38)
InChIKeyRQXDRWRFYVIQJQ-UHFFFAOYSA-N
XLogP7.07
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 57.07
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-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide (CID 20739892) is 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccc(C(=O)NC4CC4c4ccccc4)cc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is RQXDRWRFYVIQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N4O2/c31-23-12-8-19(14-24(23)32)29(37)33-21-10-6-18(7-11-21)28-34-25-13-9-20(15-27(25)35-28)30(38)36-26-16-22(26)17-4-2-1-3-5-17/h1-15,22,26H,16H2,(H,33,37)(H,34,35)(H,36,38).
What are the key properties of 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 541.44 g/mol, XLogP of 7.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).