N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

C25H23F3N6O3 — CID 174786733

About N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 174786733) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 174786733
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
• SMILES: COCc1nc2c(C(=O)Nc3ccc(CN)cc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C25H23F3N6O3/c1-37-13-21-32-20-11-16(34(30)24(36)17-4-2-3-5-19(17)25(26,27)28)10-18(22(20)33-21)23(35)31-15-8-6-14(12-29)7-9-15/h2-11H,12-13,29-30H2,1H3,(H,31,35)(H,32,33)
• InChIKey: VXOBRDUSEUONGH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 139.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (CID 174786733) is N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3ccc(CN)cc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1.

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

The InChIKey is VXOBRDUSEUONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-37-13-21-32-20-11-16(34(30)24(36)17-4-2-3-5-19(17)25(26,27)28)10-18(22(20)33-21)23(35)31-15-8-6-14(12-29)7-9-15/h2-11H,12-13,29-30H2,1H3,(H,31,35)(H,32,33).

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

N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).