2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone

C28H27Cl2F3N2O3 — CID 46092411

IUPAC2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H27Cl2F3N2O3/c29-23-7-3-21(4-8-23)26(38-18-20-1-5-22(6-2-20)28(31,32)33)17-34-13-15-35(16-14-34)27(36)19-37-25-11-9-24(30)10-12-25/h1-12,26H,13-19H2
InChIKeyQYTSVOZLMXWZEF-UHFFFAOYSA-N
MW567.44 g/mol
LogP6.49
Rot. Bonds9

About 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 46092411) has the molecular formula C28H27Cl2F3N2O3 and a molecular weight of 567.44 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID46092411
Molecular FormulaC28H27Cl2F3N2O3
Molecular Weight567.44 g/mol
Exact Mass566.14
IUPAC Name2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H27Cl2F3N2O3/c29-23-7-3-21(4-8-23)26(38-18-20-1-5-22(6-2-20)28(31,32)33)17-34-13-15-35(16-14-34)27(36)19-37-25-11-9-24(30)10-12-25/h1-12,26H,13-19H2
InChIKeyQYTSVOZLMXWZEF-UHFFFAOYSA-N
XLogP6.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 98284930
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-4-methylpentan-1-one
CID 92762057
methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate
CID 98408651
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 92771925
[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 98330042
1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-methylpentan-1-one
CID 46090348
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
CID 92771218
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 98403117
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 98402858
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 98383486

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone (CID 46092411) is 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is QYTSVOZLMXWZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N2O3/c29-23-7-3-21(4-8-23)26(38-18-20-1-5-22(6-2-20)28(31,32)33)17-34-13-15-35(16-14-34)27(36)19-37-25-11-9-24(30)10-12-25/h1-12,26H,13-19H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 567.44 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46092411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).