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

C22H20ClF4NO2 — CID 21449416

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol
SMILESOC(C#CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H20ClF4NO2/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/h3-8,14,20,29-30H,9-13H2
InChIKeyGSLAZICDVWAGFS-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.52
Rot. Bonds3

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

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol (PubChem CID 21449416) has the molecular formula C22H20ClF4NO2 and a molecular weight of 441.85 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol
PubChem CID21449416
Molecular FormulaC22H20ClF4NO2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol
SMILESOC(C#CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H20ClF4NO2/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/h3-8,14,20,29-30H,9-13H2
InChIKeyGSLAZICDVWAGFS-UHFFFAOYSA-N
XLogP4.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Penfluridol
CID 33630
Eliprodil
CID 60703
4-(4-Chlorophenyl)-alpha-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol
CID 119265
(+)-(S)-Eliprodil
CID 14622158
Dihydrohaloperidol, (S)-
CID 16048564
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidin-4-ol
CID 70685046
Eliprodil, (R)-
CID 9798372
1-[(1S,2S)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol
CID 10020476
5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2-pentafluorophenyl-pentanenitrile
CID 10647579
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)but-3-ynyl]piperidin-4-ol
CID 18427972
1-[4,4-Bis[4-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 52917989
1-[4,4-Bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 52918008

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol (CID 21449416) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol is OC(C#CCN1CCC(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-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol?
The InChIKey is GSLAZICDVWAGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4NO2/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/h3-8,14,20,29-30H,9-13H2.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol has a molecular weight of 441.85 g/mol, XLogP of 4.52, 3 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-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]piperidin-4-ol is sourced from PubChem (CID 21449416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).