(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C30H31F3N2O4 — CID 122600860

IUPAC(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1OC
InChIInChI=1S/C30H31F3N2O4/c1-38-26-14-12-22(16-27(26)39-2)17-28(36)34-19-25(13-11-21-7-4-3-5-8-21)35(29(37)20-34)18-23-9-6-10-24(15-23)30(31,32)33/h3-10,12,14-16,25H,11,13,17-20H2,1-2H3/t25-/m0/s1
InChIKeyOEAIRNNYSRWBKP-VWLOTQADSA-N
MW540.58 g/mol
LogP5.14
Rot. Bonds9

About (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600860) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600860
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1OC
InChIInChI=1S/C30H31F3N2O4/c1-38-26-14-12-22(16-27(26)39-2)17-28(36)34-19-25(13-11-21-7-4-3-5-8-21)35(29(37)20-34)18-23-9-6-10-24(15-23)30(31,32)33/h3-10,12,14-16,25H,11,13,17-20H2,1-2H3/t25-/m0/s1
InChIKeyOEAIRNNYSRWBKP-VWLOTQADSA-N
XLogP5.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one with MolForge

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Related Compounds

(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600741
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600765
(6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 155529136
tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate
CID 122600980
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251377
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 121018911
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78806167
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600860) is (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is COc1ccc(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1OC.
What is the InChIKey of (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is OEAIRNNYSRWBKP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-38-26-14-12-22(16-27(26)39-2)17-28(36)34-19-25(13-11-21-7-4-3-5-8-21)35(29(37)20-34)18-23-9-6-10-24(15-23)30(31,32)33/h3-10,12,14-16,25H,11,13,17-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 540.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).