1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C21H23ClF3NO3 — CID 45268053

IUPAC1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23ClF3NO3/c22-17-4-6-19(7-5-17)29-14-18(27)13-26-10-8-20(28,9-11-26)15-2-1-3-16(12-15)21(23,24)25/h1-7,12,18,27-28H,8-11,13-14H2/t18-/m1/s1
InChIKeyGZACZULYTMPTEI-GOSISDBHSA-N
MW429.87 g/mol
LogP4.08
Rot. Bonds6

About 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 45268053) has the molecular formula C21H23ClF3NO3 and a molecular weight of 429.87 g/mol. Its IUPAC name is 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID45268053
Molecular FormulaC21H23ClF3NO3
Molecular Weight429.87 g/mol
Exact Mass429.13
IUPAC Name1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23ClF3NO3/c22-17-4-6-19(7-5-17)29-14-18(27)13-26-10-8-20(28,9-11-26)15-2-1-3-16(12-15)21(23,24)25/h1-7,12,18,27-28H,8-11,13-14H2/t18-/m1/s1
InChIKeyGZACZULYTMPTEI-GOSISDBHSA-N
XLogP4.08
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 45268053) is 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is O[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is GZACZULYTMPTEI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClF3NO3/c22-17-4-6-19(7-5-17)29-14-18(27)13-26-10-8-20(28,9-11-26)15-2-1-3-16(12-15)21(23,24)25/h1-7,12,18,27-28H,8-11,13-14H2/t18-/m1/s1.
What are the key properties of 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 429.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 45268053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).