N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C27H23ClF3N5O3 — CID 78058173

About N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 78058173) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
• PubChem CID: 78058173
• Molecular Formula: C27H23ClF3N5O3
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.14
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCC(O)C3)nc12
• InChI: InChI=1S/C27H23ClF3N5O3/c1-14-20(28)7-4-8-21(14)33-25(39)18-11-15(32-24(38)17-5-2-3-6-19(17)27(29,30)31)12-22-23(18)35-26(34-22)36-10-9-16(37)13-36/h2-8,11-12,16,37H,9-10,13H2,1H3,(H,32,38)(H,33,39)(H,34,35)
• InChIKey: KGHNFYPECLKWFU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 78058173) is N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCC(O)C3)nc12.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?

The InChIKey is KGHNFYPECLKWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c1-14-20(28)7-4-8-21(14)33-25(39)18-11-15(32-24(38)17-5-2-3-6-19(17)27(29,30)31)12-22-23(18)35-26(34-22)36-10-9-16(37)13-36/h2-8,11-12,16,37H,9-10,13H2,1H3,(H,32,38)(H,33,39)(H,34,35).

What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?

N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 557.96 g/mol, XLogP of 5.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 78058173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).