1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C31H30F4N6O3 — CID 90040854

About 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90040854) has the molecular formula C31H30F4N6O3 and a molecular weight of 610.61 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 90040854
• Molecular Formula: C31H30F4N6O3
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.23
• IUPAC Name: 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(CNC(=O)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29FN6O.C2HF3O2/c1-34-25-8-4-2-6-23(25)32-27(34)18-31-28(37)21-14-16-35(17-15-21)29-33-24-7-3-5-9-26(24)36(29)19-20-10-12-22(30)13-11-20;3-2(4,5)1(6)7/h2-13,21H,14-19H2,1H3,(H,31,37);(H,6,7)
• InChIKey: JHSXBSGIMGAWKE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 90040854) is 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(CNC(=O)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JHSXBSGIMGAWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O.C2HF3O2/c1-34-25-8-4-2-6-23(25)32-27(34)18-31-28(37)21-14-16-35(17-15-21)29-33-24-7-3-5-9-26(24)36(29)19-20-10-12-22(30)13-11-20;3-2(4,5)1(6)7/h2-13,21H,14-19H2,1H3,(H,31,37);(H,6,7).

What are the key properties of 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 610.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90040854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).