N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C26H20F3N5O3 — CID 71267520

About N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71267520) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
• PubChem CID: 71267520
• Molecular Formula: C26H20F3N5O3
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
• SMILES: COCc1nc2c(C(=O)Nc3cccc(C#N)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C26H20F3N5O3/c1-14-15(12-30)6-5-9-20(14)33-25(36)18-10-16(11-21-23(18)34-22(32-21)13-37-2)31-24(35)17-7-3-4-8-19(17)26(27,28)29/h3-11H,13H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)
• InChIKey: GYWBKQDRTHMOAX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 119.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71267520) is N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3cccc(C#N)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.

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

The InChIKey is GYWBKQDRTHMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-14-15(12-30)6-5-9-20(14)33-25(36)18-10-16(11-21-23(18)34-22(32-21)13-37-2)31-24(35)17-7-3-4-8-19(17)26(27,28)29/h3-11H,13H2,1-2H3,(H,31,35)(H,32,34)(H,33,36).

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

N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).