N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine

C35H34ClF3N6O — CID 137474560

About N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine

N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine (PubChem CID 137474560) has the molecular formula C35H34ClF3N6O and a molecular weight of 647.15 g/mol. Its IUPAC name is N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine
• PubChem CID: 137474560
• Molecular Formula: C35H34ClF3N6O
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.24
• IUPAC Name: N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine
• SMILES: CCCCNc1nc2ccc(CCNc3nc4ccccc4n3Cc3cccc(OC(F)(F)F)c3)cc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C35H34ClF3N6O/c1-2-3-18-40-33-43-30-16-13-24(21-32(30)45(33)22-25-11-14-27(36)15-12-25)17-19-41-34-42-29-9-4-5-10-31(29)44(34)23-26-7-6-8-28(20-26)46-35(37,38)39/h4-16,20-21H,2-3,17-19,22-23H2,1H3,(H,40,43)(H,41,42)
• InChIKey: VKASQASBOYEVKB-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine?

The IUPAC name of N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine (CID 137474560) is N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine.

What is the SMILES notation for N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine?

The canonical SMILES for N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine is CCCCNc1nc2ccc(CCNc3nc4ccccc4n3Cc3cccc(OC(F)(F)F)c3)cc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine?

The InChIKey is VKASQASBOYEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF3N6O/c1-2-3-18-40-33-43-30-16-13-24(21-32(30)45(33)22-25-11-14-27(36)15-12-25)17-19-41-34-42-29-9-4-5-10-31(29)44(34)23-26-7-6-8-28(20-26)46-35(37,38)39/h4-16,20-21H,2-3,17-19,22-23H2,1H3,(H,40,43)(H,41,42).

What are the key properties of N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine?

N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine has a molecular weight of 647.15 g/mol, XLogP of 8.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine is sourced from PubChem (CID 137474560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).