2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone

C21H21ClF3NO2 — CID 58737477

IUPAC2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3NO2/c22-18-7-3-15(4-8-18)12-20(27)26-11-1-2-16(13-26)14-28-19-9-5-17(6-10-19)21(23,24)25/h3-10,16H,1-2,11-14H2/t16-/m0/s1
InChIKeyWPFJZGDRAVERRD-INIZCTEOSA-N
MW411.85 g/mol
LogP5.22
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 58737477) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID58737477
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3NO2/c22-18-7-3-15(4-8-18)12-20(27)26-11-1-2-16(13-26)14-28-19-9-5-17(6-10-19)21(23,24)25/h3-10,16H,1-2,11-14H2/t16-/m0/s1
InChIKeyWPFJZGDRAVERRD-INIZCTEOSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 95861803
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
2-(4-chlorophenyl)-1-[4-[(4-hydroxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 71060557
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87988857
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone (CID 58737477) is 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is WPFJZGDRAVERRD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c22-18-7-3-15(4-8-18)12-20(27)26-11-1-2-16(13-26)14-28-19-9-5-17(6-10-19)21(23,24)25/h3-10,16H,1-2,11-14H2/t16-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 411.85 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).