[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate

C31H35ClFNO3 — CID 24894137

IUPAC[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2
InChIKeyBYFXZIUNDKEGTH-UHFFFAOYSA-N
MW524.08 g/mol
LogP6.85
Rot. Bonds11

About [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate

[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate (PubChem CID 24894137) has the molecular formula C31H35ClFNO3 and a molecular weight of 524.08 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate
PubChem CID24894137
Molecular FormulaC31H35ClFNO3
Molecular Weight524.08 g/mol
Exact Mass523.23
IUPAC Name[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2
InChIKeyBYFXZIUNDKEGTH-UHFFFAOYSA-N
XLogP6.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.08
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate?
The IUPAC name of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate (CID 24894137) is [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate?
The canonical SMILES for [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate is O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate?
The InChIKey is BYFXZIUNDKEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2.
What are the key properties of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate?
[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate has a molecular weight of 524.08 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate is sourced from PubChem (CID 24894137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).