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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).