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

C25H29F3N2O2 — CID 122600665

IUPAC(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC(C)(C)C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C25H29F3N2O2/c1-24(2,3)23(32)29-16-21(13-12-18-8-5-4-6-9-18)30(22(31)17-29)15-19-10-7-11-20(14-19)25(26,27)28/h4-11,14,21H,12-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyJHWPXUGXFPIWDE-NRFANRHFSA-N
MW446.51 g/mol
LogP4.92
Rot. Bonds5

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

(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600665) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600665
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC(C)(C)C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C25H29F3N2O2/c1-24(2,3)23(32)29-16-21(13-12-18-8-5-4-6-9-18)30(22(31)17-29)15-19-10-7-11-20(14-19)25(26,27)28/h4-11,14,21H,12-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyJHWPXUGXFPIWDE-NRFANRHFSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
Figopitant
CID 9914857
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CID 24901489
(1S)-1-{[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-2,2-dimethylpropylamine
CID 24901496
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
CID 10249808
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 23146876
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 57391771
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851900
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851914

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600665) is (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CC(C)(C)C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is JHWPXUGXFPIWDE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-24(2,3)23(32)29-16-21(13-12-18-8-5-4-6-9-18)30(22(31)17-29)15-19-10-7-11-20(14-19)25(26,27)28/h4-11,14,21H,12-13,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 446.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).