4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol

C21H23ClFNO2 — CID 13292487

IUPAC4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
SMILESOC(/C=C/CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h1-10,20,25-26H,11-15H2/b2-1+
InChIKeyATRMTEHDLWMXPE-OWOJBTEDSA-N
MW375.87 g/mol
LogP4.05
Rot. Bonds5

About 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol (PubChem CID 13292487) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
PubChem CID13292487
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Name4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
SMILESOC(/C=C/CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h1-10,20,25-26H,11-15H2/b2-1+
InChIKeyATRMTEHDLWMXPE-OWOJBTEDSA-N
XLogP4.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol (CID 13292487) is 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol is OC(/C=C/CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
The InChIKey is ATRMTEHDLWMXPE-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h1-10,20,25-26H,11-15H2/b2-1+.
What are the key properties of 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol has a molecular weight of 375.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol is sourced from PubChem (CID 13292487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).