1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C29H31ClF2N2O4 — CID 98223456

IUPAC1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C29H31ClF2N2O4/c1-36-26-11-6-20(16-27(26)37-2)17-29(35)34-14-12-33(13-15-34)18-28(21-7-9-22(30)10-8-21)38-19-23-24(31)4-3-5-25(23)32/h3-11,16,28H,12-15,17-19H2,1-2H3/t28-/m1/s1
InChIKeyCMUMAEAOCLFUEA-MUUNZHRXSA-N
MW545.03 g/mol
LogP5.28
Rot. Bonds10

About 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 98223456) has the molecular formula C29H31ClF2N2O4 and a molecular weight of 545.03 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID98223456
Molecular FormulaC29H31ClF2N2O4
Molecular Weight545.03 g/mol
Exact Mass544.19
IUPAC Name1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C29H31ClF2N2O4/c1-36-26-11-6-20(16-27(26)37-2)17-29(35)34-14-12-33(13-15-34)18-28(21-7-9-22(30)10-8-21)38-19-23-24(31)4-3-5-25(23)32/h3-11,16,28H,12-15,17-19H2,1-2H3/t28-/m1/s1
InChIKeyCMUMAEAOCLFUEA-MUUNZHRXSA-N
XLogP5.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46092378
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 98330483
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92770659
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46092252
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
N-benzoyl-4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carboxamide
CID 46109201
3-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carbonyl]benzonitrile
CID 46090436
1-benzothiophen-2-yl-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46091177
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92819993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 98223456) is 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is CMUMAEAOCLFUEA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31ClF2N2O4/c1-36-26-11-6-20(16-27(26)37-2)17-29(35)34-14-12-33(13-15-34)18-28(21-7-9-22(30)10-8-21)38-19-23-24(31)4-3-5-25(23)32/h3-11,16,28H,12-15,17-19H2,1-2H3/t28-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 545.03 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 98223456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).