3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid

C24H24F6N4O2 — CID 87538843

About 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid

3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 87538843) has the molecular formula C24H24F6N4O2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 87538843
• Molecular Formula: C24H24F6N4O2
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.18
• IUPAC Name: 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid
• SMILES: CN(CCC#N)CCCCc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4.C2HF3O2/c1-28(13-7-11-26)12-6-5-8-17-14-18(22(23,24)25)15-20-21(17)29(16-27-20)19-9-3-2-4-10-19;3-2(4,5)1(6)7/h2-4,9-10,14-16H,5-8,12-13H2,1H3;(H,6,7)
• InChIKey: LHZDHMUEHLMZMJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid (CID 87538843) is 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid is CN(CCC#N)CCCCc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid?

The InChIKey is LHZDHMUEHLMZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4.C2HF3O2/c1-28(13-7-11-26)12-6-5-8-17-14-18(22(23,24)25)15-20-21(17)29(16-27-20)19-9-3-2-4-10-19;3-2(4,5)1(6)7/h2-4,9-10,14-16H,5-8,12-13H2,1H3;(H,6,7).

What are the key properties of 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid?

3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 514.47 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butyl]amino]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87538843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).