1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide

C26H20F6N4O — CID 46261056

About 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide

1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide (PubChem CID 46261056) has the molecular formula C26H20F6N4O and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
• PubChem CID: 46261056
• Molecular Formula: C26H20F6N4O
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.15
• IUPAC Name: 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1
• InChI: InChI=1S/C26H20F6N4O/c27-16-5-3-4-14(12-16)13-36-18-7-2-1-6-17(18)33-26(36)35-10-8-15(9-11-35)25(37)34-24-22(31)20(29)19(28)21(30)23(24)32/h1-7,12,15H,8-11,13H2,(H,34,37)
• InChIKey: DBRHJPITWSPFNZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide (CID 46261056) is 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1.

What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?

The InChIKey is DBRHJPITWSPFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O/c27-16-5-3-4-14(12-16)13-36-18-7-2-1-6-17(18)33-26(36)35-10-8-15(9-11-35)25(37)34-24-22(31)20(29)19(28)21(30)23(24)32/h1-7,12,15H,8-11,13H2,(H,34,37).

What are the key properties of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide?

1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46261056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).