1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one

C31H36F2N2O2 — CID 19772098

About 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one

1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one (PubChem CID 19772098) has the molecular formula C31H36F2N2O2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
• PubChem CID: 19772098
• Molecular Formula: C31H36F2N2O2
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)c1ccc(OCCCN2CCC(C(Nc3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C31H36F2N2O2/c1-22(2)31(36)25-6-14-29(15-7-25)37-21-3-18-35-19-16-24(17-20-35)30(23-4-8-26(32)9-5-23)34-28-12-10-27(33)11-13-28/h4-15,22,24,30,34H,3,16-21H2,1-2H3
• InChIKey: GFPYDXANPHWMJX-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
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 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one (CID 19772098) is 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(OCCCN2CCC(C(Nc3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one?

The InChIKey is GFPYDXANPHWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2/c1-22(2)31(36)25-6-14-29(15-7-25)37-21-3-18-35-19-16-24(17-20-35)30(23-4-8-26(32)9-5-23)34-28-12-10-27(33)11-13-28/h4-15,22,24,30,34H,3,16-21H2,1-2H3.

What are the key properties of 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one?

1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one has a molecular weight of 506.64 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 19772098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).