2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C30H24F6N4O2 — CID 44524769

About 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524769) has the molecular formula C30H24F6N4O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524769
• Molecular Formula: C30H24F6N4O2
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.18
• IUPAC Name: 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCCc5ccncc5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H23F3N4.C2HF3O2/c29-28(30,31)24-9-10-25-26(17-24)35-27(34-25)23-7-5-22(6-8-23)21-3-1-20(2-4-21)18-33-16-13-19-11-14-32-15-12-19;3-2(4,5)1(6)7/h1-12,14-15,17,33H,13,16,18H2,(H,34,35);(H,6,7)
• InChIKey: RFSPRLPCABUFMJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 44524769) is 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCCc5ccncc5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is RFSPRLPCABUFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4.C2HF3O2/c29-28(30,31)24-9-10-25-26(17-24)35-27(34-25)23-7-5-22(6-8-23)21-3-1-20(2-4-21)18-33-16-13-19-11-14-32-15-12-19;3-2(4,5)1(6)7/h1-12,14-15,17,33H,13,16,18H2,(H,34,35);(H,6,7).

What are the key properties of 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 586.54 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-yl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).