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

C28H27F3N2O2 — CID 122600671

IUPAC(6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(Cc1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H27F3N2O2/c29-28(30,31)24-13-7-12-23(16-24)18-33-25(15-14-21-8-3-1-4-9-21)19-32(20-27(33)35)26(34)17-22-10-5-2-6-11-22/h1-13,16,25H,14-15,17-20H2/t25-/m0/s1
InChIKeyJCWYLFVALZCYKD-VWLOTQADSA-N
MW480.53 g/mol
LogP5.12
Rot. Bonds7

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

(6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600671) has the molecular formula C28H27F3N2O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600671
Molecular FormulaC28H27F3N2O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name(6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(Cc1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H27F3N2O2/c29-28(30,31)24-13-7-12-23(16-24)18-33-25(15-14-21-8-3-1-4-9-21)19-32(20-27(33)35)26(34)17-22-10-5-2-6-11-22/h1-13,16,25H,14-15,17-20H2/t25-/m0/s1
InChIKeyJCWYLFVALZCYKD-VWLOTQADSA-N
XLogP5.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Z-160
CID 4988454
Figopitant
CID 9914857
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 9821780
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isopropyl-piperazin-1-yl)-1-phenyl-cyclohexyl]-propionamide
CID 10210026
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
CID 10249808
(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
(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 57398782
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600671) is (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(Cc1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is JCWYLFVALZCYKD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27F3N2O2/c29-28(30,31)24-13-7-12-23(16-24)18-33-25(15-14-21-8-3-1-4-9-21)19-32(20-27(33)35)26(34)17-22-10-5-2-6-11-22/h1-13,16,25H,14-15,17-20H2/t25-/m0/s1.
What are the key properties of (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 480.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2-phenylacetyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).