[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone

C40H40FN3O — CID 177142675

About [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone (PubChem CID 177142675) has the molecular formula C40H40FN3O and a molecular weight of 597.78 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone
• PubChem CID: 177142675
• Molecular Formula: C40H40FN3O
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.32
• IUPAC Name: [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone
• SMILES: C=C(C)C/C=C(/c1ccc(C)cc1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)cc1C
• InChI: InChI=1S/C40H40FN3O/c1-27(2)12-18-36(31-15-13-28(3)14-16-31)35-19-17-33(24-29(35)4)40(45)43-22-20-32(21-23-43)39-42-37-10-5-6-11-38(37)44(39)26-30-8-7-9-34(41)25-30/h5-11,13-19,24-25,32H,1,12,20-23,26H2,2-4H3/b36-18-
• InChIKey: GWKYXSQJZUBFKY-VHFSBPNMSA-N
• XLogP: 9.26
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone?

The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone (CID 177142675) is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone.

What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone?

The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone is C=C(C)C/C=C(/c1ccc(C)cc1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)cc1C.

What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone?

The InChIKey is GWKYXSQJZUBFKY-VHFSBPNMSA-N. The full InChI is InChI=1S/C40H40FN3O/c1-27(2)12-18-36(31-15-13-28(3)14-16-31)35-19-17-33(24-29(35)4)40(45)43-22-20-32(21-23-43)39-42-37-10-5-6-11-38(37)44(39)26-30-8-7-9-34(41)25-30/h5-11,13-19,24-25,32H,1,12,20-23,26H2,2-4H3/b36-18-.

What are the key properties of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone?

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone has a molecular weight of 597.78 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone is sourced from PubChem (CID 177142675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).