4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol

C22H22ClF4NO2 — CID 21449423

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
SMILESOC(/C=C/CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h1-8,14,20,29-30H,9-13H2/b2-1+
InChIKeyUFMCXBXSJDVUAY-OWOJBTEDSA-N
MW443.87 g/mol
LogP5.07
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol (PubChem CID 21449423) has the molecular formula C22H22ClF4NO2 and a molecular weight of 443.87 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
PubChem CID21449423
Molecular FormulaC22H22ClF4NO2
Molecular Weight443.87 g/mol
Exact Mass443.13
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
SMILESOC(/C=C/CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h1-8,14,20,29-30H,9-13H2/b2-1+
InChIKeyUFMCXBXSJDVUAY-OWOJBTEDSA-N
XLogP5.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.87
LogP ≤ 55.07
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-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol (CID 21449423) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol is OC(/C=C/CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
The InChIKey is UFMCXBXSJDVUAY-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h1-8,14,20,29-30H,9-13H2/b2-1+.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol has a molecular weight of 443.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(E)-4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol is sourced from PubChem (CID 21449423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).