[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

C27H24ClF5N2O2 — CID 98330042

IUPAC[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H24ClF5N2O2/c28-22-8-3-19(4-9-22)25(37-17-18-1-6-21(7-2-18)27(31,32)33)16-34-11-13-35(14-12-34)26(36)20-5-10-23(29)24(30)15-20/h1-10,15,25H,11-14,16-17H2/t25-/m0/s1
InChIKeyKIKRFYOEOFIQJZ-VWLOTQADSA-N
MW538.94 g/mol
LogP6.35
Rot. Bonds7

About [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 98330042) has the molecular formula C27H24ClF5N2O2 and a molecular weight of 538.94 g/mol. Its IUPAC name is [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID98330042
Molecular FormulaC27H24ClF5N2O2
Molecular Weight538.94 g/mol
Exact Mass538.14
IUPAC Name[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H24ClF5N2O2/c28-22-8-3-19(4-9-22)25(37-17-18-1-6-21(7-2-18)27(31,32)33)16-34-11-13-35(14-12-34)26(36)20-5-10-23(29)24(30)15-20/h1-10,15,25H,11-14,16-17H2/t25-/m0/s1
InChIKeyKIKRFYOEOFIQJZ-VWLOTQADSA-N
XLogP6.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 46092411
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-4-methylpentan-1-one
CID 92762057
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-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-phenylpiperazine-1-carboxamide
CID 92771218
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 98284930
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]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 98402858

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 98330042) is [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is KIKRFYOEOFIQJZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24ClF5N2O2/c28-22-8-3-19(4-9-22)25(37-17-18-1-6-21(7-2-18)27(31,32)33)16-34-11-13-35(14-12-34)26(36)20-5-10-23(29)24(30)15-20/h1-10,15,25H,11-14,16-17H2/t25-/m0/s1.
What are the key properties of [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 538.94 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 98330042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).