2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide

C31H31ClN4O2 — CID 58979727

IUPAC2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)[nH]c3c1)C2
InChIInChI=1S/C31H31ClN4O2/c1-30(2)21-14-15-31(30,3)26(17-21)36-29(38)20-8-13-24-25(16-20)35-27(34-24)18-6-11-23(12-7-18)33-28(37)19-4-9-22(32)10-5-19/h4-13,16,21,26H,14-15,17H2,1-3H3,(H,33,37)(H,34,35)(H,36,38)
InChIKeyFUOIMOCLJQZQAS-UHFFFAOYSA-N
MW527.07 g/mol
LogP7.08
Rot. Bonds5

About 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide

2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide (PubChem CID 58979727) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide
PubChem CID58979727
Molecular FormulaC31H31ClN4O2
Molecular Weight527.07 g/mol
Exact Mass526.21
IUPAC Name2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)[nH]c3c1)C2
InChIInChI=1S/C31H31ClN4O2/c1-30(2)21-14-15-31(30,3)26(17-21)36-29(38)20-8-13-24-25(16-20)35-27(34-24)18-6-11-23(12-7-18)33-28(37)19-4-9-22(32)10-5-19/h4-13,16,21,26H,14-15,17H2,1-3H3,(H,33,37)(H,34,35)(H,36,38)
InChIKeyFUOIMOCLJQZQAS-UHFFFAOYSA-N
XLogP7.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide (CID 58979727) is 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide is CC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)[nH]c3c1)C2.
What is the InChIKey of 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is FUOIMOCLJQZQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c1-30(2)21-14-15-31(30,3)26(17-21)36-29(38)20-8-13-24-25(16-20)35-27(34-24)18-6-11-23(12-7-18)33-28(37)19-4-9-22(32)10-5-19/h4-13,16,21,26H,14-15,17H2,1-3H3,(H,33,37)(H,34,35)(H,36,38).
What are the key properties of 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58979727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).