2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone

C21H21ClF3NO3 — CID 93223135

IUPAC2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3NO3/c22-17-7-9-18(10-8-17)29-14-20(27)26-11-1-2-19(12-26)28-13-15-3-5-16(6-4-15)21(23,24)25/h3-10,19H,1-2,11-14H2/t19-/m0/s1
InChIKeyCYPHXXQXCIHZAB-IBGZPJMESA-N
MW427.85 g/mol
LogP4.95
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone (PubChem CID 93223135) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
PubChem CID93223135
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3NO3/c22-17-7-9-18(10-8-17)29-14-20(27)26-11-1-2-19(12-26)28-13-15-3-5-16(6-4-15)21(23,24)25/h3-10,19H,1-2,11-14H2/t19-/m0/s1
InChIKeyCYPHXXQXCIHZAB-IBGZPJMESA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668
2-(4-chlorophenoxy)-1-[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]ethanone
CID 42844150
3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
CID 42844101
2-(4-chlorophenoxy)-1-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]ethanone
CID 93223599
2-(4-chlorophenoxy)-1-[3-[(2-chlorophenyl)methoxy]piperidin-1-yl]ethanone
CID 46028843
2-(4-chlorophenoxy)-1-[(3R)-3-[(2,4-difluorophenyl)methoxy]piperidin-1-yl]ethanone
CID 93223519
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
CID 166100781
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 46092411

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone (CID 93223135) is 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCC[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
The InChIKey is CYPHXXQXCIHZAB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c22-17-7-9-18(10-8-17)29-14-20(27)26-11-1-2-19(12-26)28-13-15-3-5-16(6-4-15)21(23,24)25/h3-10,19H,1-2,11-14H2/t19-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone has a molecular weight of 427.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 93223135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).