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

C26H24ClF3N6O2 — CID 174786812

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

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 174786812) has the molecular formula C26H24ClF3N6O2 and a molecular weight of 544.97 g/mol. Its IUPAC name is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 174786812
• Molecular Formula: C26H24ClF3N6O2
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.16
• IUPAC Name: 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)c1cc(N(N)C(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12
• InChI: InChI=1S/C26H24ClF3N6O2/c1-14-19(27)9-6-10-20(14)33-24(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)36(31)25(38)16-7-4-5-8-18(16)26(28,29)30/h4-12H,13,31H2,1-3H3,(H,32,34)(H,33,37)
• InChIKey: SHCCSFFAVRVCTN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 107.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	5.38
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-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide (CID 174786812) is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide.

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

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

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

The InChIKey is SHCCSFFAVRVCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O2/c1-14-19(27)9-6-10-20(14)33-24(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)36(31)25(38)16-7-4-5-8-18(16)26(28,29)30/h4-12H,13,31H2,1-3H3,(H,32,34)(H,33,37).

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

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 544.97 g/mol, XLogP of 5.38, 6 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-[(dimethylamino)methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174786812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).