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

C27H24ClF3N6O2 — CID 174786865

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

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide (PubChem CID 174786865) has the molecular formula C27H24ClF3N6O2 and a molecular weight of 556.98 g/mol. Its IUPAC name is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide
• PubChem CID: 174786865
• Molecular Formula: C27H24ClF3N6O2
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.16
• IUPAC Name: 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCCC3)nc12
• InChI: InChI=1S/C27H24ClF3N6O2/c1-15-20(28)9-6-10-21(15)33-24(38)18-13-16(14-22-23(18)35-26(34-22)36-11-4-5-12-36)37(32)25(39)17-7-2-3-8-19(17)27(29,30)31/h2-3,6-10,13-14H,4-5,11-12,32H2,1H3,(H,33,38)(H,34,35)
• InChIKey: YQKGTTLAANZOIF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 107.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide (CID 174786865) is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCCC3)nc12.

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

The InChIKey is YQKGTTLAANZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c1-15-20(28)9-6-10-21(15)33-24(38)18-13-16(14-22-23(18)35-26(34-22)36-11-4-5-12-36)37(32)25(39)17-7-2-3-8-19(17)27(29,30)31/h2-3,6-10,13-14H,4-5,11-12,32H2,1H3,(H,33,38)(H,34,35).

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

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 556.98 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174786865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).