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

C31H30Cl2N4O2 — CID 20739890

IUPAC2-[4-[(3,4-dichlorobenzoyl)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)c(Cl)c5)cc4)[nH]c3c1)C2
InChIInChI=1S/C31H30Cl2N4O2/c1-30(2)20-12-13-31(30,3)26(16-20)37-29(39)19-7-11-24-25(15-19)36-27(35-24)17-4-8-21(9-5-17)34-28(38)18-6-10-22(32)23(33)14-18/h4-11,14-15,20,26H,12-13,16H2,1-3H3,(H,34,38)(H,35,36)(H,37,39)
InChIKeyVGCHIPVFVYCGFE-UHFFFAOYSA-N
MW561.51 g/mol
LogP7.73
Rot. Bonds5

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

2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739890) has the molecular formula C31H30Cl2N4O2 and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739890
Molecular FormulaC31H30Cl2N4O2
Molecular Weight561.51 g/mol
Exact Mass560.17
IUPAC Name2-[4-[(3,4-dichlorobenzoyl)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)c(Cl)c5)cc4)[nH]c3c1)C2
InChIInChI=1S/C31H30Cl2N4O2/c1-30(2)20-12-13-31(30,3)26(16-20)37-29(39)19-7-11-24-25(15-19)36-27(35-24)17-4-8-21(9-5-17)34-28(38)18-6-10-22(32)23(33)14-18/h4-11,14-15,20,26H,12-13,16H2,1-3H3,(H,34,38)(H,35,36)(H,37,39)
InChIKeyVGCHIPVFVYCGFE-UHFFFAOYSA-N
XLogP7.73
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 57.73
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-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide (CID 20739890) is 2-[4-[(3,4-dichlorobenzoyl)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-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichlorobenzoyl)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)c(Cl)c5)cc4)[nH]c3c1)C2.
What is the InChIKey of 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is VGCHIPVFVYCGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2/c1-30(2)20-12-13-31(30,3)26(16-20)37-29(39)19-7-11-24-25(15-19)36-27(35-24)17-4-8-21(9-5-17)34-28(38)18-6-10-22(32)23(33)14-18/h4-11,14-15,20,26H,12-13,16H2,1-3H3,(H,34,38)(H,35,36)(H,37,39).
What are the key properties of 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 561.51 g/mol, XLogP of 7.73, 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-dichlorobenzoyl)amino]phenyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).