[4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate

C28H35F3N2O5 — CID 140537005

About [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate

[4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140537005) has the molecular formula C28H35F3N2O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140537005
• Molecular Formula: C28H35F3N2O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(C2(O)CCN(c3ccc(OCCCN4CCCCC4)cc3)C(OC(=O)C(F)(F)F)C2)cc1
• InChI: InChI=1S/C28H35F3N2O5/c1-36-23-10-6-21(7-11-23)27(35)14-18-33(25(20-27)38-26(34)28(29,30)31)22-8-12-24(13-9-22)37-19-5-17-32-15-3-2-4-16-32/h6-13,25,35H,2-5,14-20H2,1H3
• InChIKey: WXZPWFCUOCLGTJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate (CID 140537005) is [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate is COc1ccc(C2(O)CCN(c3ccc(OCCCN4CCCCC4)cc3)C(OC(=O)C(F)(F)F)C2)cc1.

What is the InChIKey of [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is WXZPWFCUOCLGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O5/c1-36-23-10-6-21(7-11-23)27(35)14-18-33(25(20-27)38-26(34)28(29,30)31)22-8-12-24(13-9-22)37-19-5-17-32-15-3-2-4-16-32/h6-13,25,35H,2-5,14-20H2,1H3.

What are the key properties of [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?

[4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 536.59 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140537005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).