4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol

C21H23ClF3NO2 — CID 3579992

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol
SMILESOC(Cc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23ClF3NO2/c22-19-7-6-16(13-18(19)21(23,24)25)20(28)8-10-26(11-9-20)14-17(27)12-15-4-2-1-3-5-15/h1-7,13,17,27-28H,8-12,14H2
InChIKeyATUNGLUYPJGSCY-UHFFFAOYSA-N
MW413.87 g/mol
LogP4.25
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol (PubChem CID 3579992) has the molecular formula C21H23ClF3NO2 and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol
PubChem CID3579992
Molecular FormulaC21H23ClF3NO2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol
SMILESOC(Cc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23ClF3NO2/c22-19-7-6-16(13-18(19)21(23,24)25)20(28)8-10-26(11-9-20)14-17(27)12-15-4-2-1-3-5-15/h1-7,13,17,27-28H,8-12,14H2
InChIKeyATUNGLUYPJGSCY-UHFFFAOYSA-N
XLogP4.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol (CID 3579992) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol is OC(Cc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol?
The InChIKey is ATUNGLUYPJGSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO2/c22-19-7-6-16(13-18(19)21(23,24)25)20(28)8-10-26(11-9-20)14-17(27)12-15-4-2-1-3-5-15/h1-7,13,17,27-28H,8-12,14H2.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-phenylpropyl)piperidin-4-ol has a molecular weight of 413.87 g/mol, XLogP of 4.25, 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-(2-hydroxy-3-phenylpropyl)piperidin-4-ol is sourced from PubChem (CID 3579992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).