1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone

C26H26ClF3N2O2S — CID 92771925

IUPAC1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26ClF3N2O2S/c27-22-9-5-20(6-10-22)24(34-18-19-3-7-21(8-4-19)26(28,29)30)17-31-11-13-32(14-12-31)25(33)16-23-2-1-15-35-23/h1-10,15,24H,11-14,16-18H2/t24-/m0/s1
InChIKeyAOBRPDQCGWSLNN-DEOSSOPVSA-N
MW523.02 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 92771925) has the molecular formula C26H26ClF3N2O2S and a molecular weight of 523.02 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID92771925
Molecular FormulaC26H26ClF3N2O2S
Molecular Weight523.02 g/mol
Exact Mass522.14
IUPAC Name1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26ClF3N2O2S/c27-22-9-5-20(6-10-22)24(34-18-19-3-7-21(8-4-19)26(28,29)30)17-31-11-13-32(14-12-31)25(33)16-23-2-1-15-35-23/h1-10,15,24H,11-14,16-18H2/t24-/m0/s1
InChIKeyAOBRPDQCGWSLNN-DEOSSOPVSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.02
LogP ≤ 56.07
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-(4-fluorophenyl)ethanone
CID 98330127
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 98284930
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 46092411
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]-4-methylpentan-1-one
CID 92762057
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
CID 92771218
[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-(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 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 92771925) is 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is AOBRPDQCGWSLNN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26ClF3N2O2S/c27-22-9-5-20(6-10-22)24(34-18-19-3-7-21(8-4-19)26(28,29)30)17-31-11-13-32(14-12-31)25(33)16-23-2-1-15-35-23/h1-10,15,24H,11-14,16-18H2/t24-/m0/s1.
What are the key properties of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 523.02 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 92771925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).