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

C21H22Cl2F3NO3 — CID 3579993

IUPAC1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC(COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22Cl2F3NO3/c22-15-2-4-17(5-3-15)30-13-16(28)12-27-9-7-20(29,8-10-27)14-1-6-19(23)18(11-14)21(24,25)26/h1-6,11,16,28-29H,7-10,12-13H2
InChIKeyDVHXNDRWLCRYJG-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.74
Rot. Bonds6

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

1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 3579993) has the molecular formula C21H22Cl2F3NO3 and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID3579993
Molecular FormulaC21H22Cl2F3NO3
Molecular Weight464.31 g/mol
Exact Mass463.09
IUPAC Name1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC(COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22Cl2F3NO3/c22-15-2-4-17(5-3-15)30-13-16(28)12-27-9-7-20(29,8-10-27)14-1-6-19(23)18(11-14)21(24,25)26/h1-6,11,16,28-29H,7-10,12-13H2
InChIKeyDVHXNDRWLCRYJG-UHFFFAOYSA-N
XLogP4.74
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 3579993) is 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is OC(COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is DVHXNDRWLCRYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3NO3/c22-15-2-4-17(5-3-15)30-13-16(28)12-27-9-7-20(29,8-10-27)14-1-6-19(23)18(11-14)21(24,25)26/h1-6,11,16,28-29H,7-10,12-13H2.
What are the key properties of 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 464.31 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 3579993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).