2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide

C21H22BrClF3NO3 — CID 162639555

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21ClF3NO3.BrH/c1-29-16-5-2-14(3-6-16)19(27)13-26-10-8-20(28,9-11-26)15-4-7-18(22)17(12-15)21(23,24)25;/h2-7,12,28H,8-11,13H2,1H3;1H
InChIKeyHCEDLUJHKQADDC-UHFFFAOYSA-N
MW508.76 g/mol
LogP5.11
Rot. Bonds5

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide (PubChem CID 162639555) has the molecular formula C21H22BrClF3NO3 and a molecular weight of 508.76 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
PubChem CID162639555
Molecular FormulaC21H22BrClF3NO3
Molecular Weight508.76 g/mol
Exact Mass507.04
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21ClF3NO3.BrH/c1-29-16-5-2-14(3-6-16)19(27)13-26-10-8-20(28,9-11-26)15-4-7-18(22)17(12-15)21(23,24)25;/h2-7,12,28H,8-11,13H2,1H3;1H
InChIKeyHCEDLUJHKQADDC-UHFFFAOYSA-N
XLogP5.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 53322618
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3579993
1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 45268977
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 56664244
acetic acid;1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 131885739
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885
1-(2,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 10836668
2-chloro-N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 54130706
1-(4-methoxyphenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 62777262
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone
CID 69322548

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide (CID 162639555) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide is Br.COc1ccc(C(=O)CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The InChIKey is HCEDLUJHKQADDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3.BrH/c1-29-16-5-2-14(3-6-16)19(27)13-26-10-8-20(28,9-11-26)15-4-7-18(22)17(12-15)21(23,24)25;/h2-7,12,28H,8-11,13H2,1H3;1H.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide has a molecular weight of 508.76 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 162639555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).