1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone

C28H24ClF3N2O2 — CID 11497172

About 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone

1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 11497172) has the molecular formula C28H24ClF3N2O2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
• PubChem CID: 11497172
• Molecular Formula: C28H24ClF3N2O2
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.15
• IUPAC Name: 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1)C(F)(F)F
• InChI: InChI=1S/C28H24ClF3N2O2/c29-24-7-4-21(5-8-24)23-6-10-25(33-19-23)9-1-20-2-11-26(12-3-20)36-18-17-34-15-13-22(14-16-34)27(35)28(30,31)32/h2-8,10-12,19,22H,13-18H2
• InChIKey: PYBUZVREHOQEAG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone (CID 11497172) is 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone is O=C(C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1)C(F)(F)F.

What is the InChIKey of 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone?

The InChIKey is PYBUZVREHOQEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O2/c29-24-7-4-21(5-8-24)23-6-10-25(33-19-23)9-1-20-2-11-26(12-3-20)36-18-17-34-15-13-22(14-16-34)27(35)28(30,31)32/h2-8,10-12,19,22H,13-18H2.

What are the key properties of 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone?

1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 512.96 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11497172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).