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

C21H22Cl2F3NO3 — CID 45268977

IUPAC1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO[C@H](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/t16-/m0/s1
InChIKeyDVHXNDRWLCRYJG-INIZCTEOSA-N
MW464.31 g/mol
LogP4.74
Rot. Bonds6

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

1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 45268977) has the molecular formula C21H22Cl2F3NO3 and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID45268977
Molecular FormulaC21H22Cl2F3NO3
Molecular Weight464.31 g/mol
Exact Mass463.09
IUPAC Name1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO[C@H](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/t16-/m0/s1
InChIKeyDVHXNDRWLCRYJG-INIZCTEOSA-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

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

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Related Compounds

1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3579993
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 56664244
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 53322618
1-(4-chlorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 42909793
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 162639555
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 45268977) is 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is O[C@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is DVHXNDRWLCRYJG-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(2S)-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-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 45268977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).