(6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C30H25F9N2O2 — CID 122600853

IUPAC(6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C30H25F9N2O2/c31-28(32,33)22-8-4-7-20(11-22)16-41-25(10-9-19-5-2-1-3-6-19)17-40(18-27(41)43)26(42)14-21-12-23(29(34,35)36)15-24(13-21)30(37,38)39/h1-8,11-13,15,25H,9-10,14,16-18H2/t25-/m0/s1
InChIKeyHTFVXJGOUPRMGL-VWLOTQADSA-N
MW616.52 g/mol
LogP7.16
Rot. Bonds7

About (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600853) has the molecular formula C30H25F9N2O2 and a molecular weight of 616.52 g/mol. Its IUPAC name is (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600853
Molecular FormulaC30H25F9N2O2
Molecular Weight616.52 g/mol
Exact Mass616.18
IUPAC Name(6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C30H25F9N2O2/c31-28(32,33)22-8-4-7-20(11-22)16-41-25(10-9-19-5-2-1-3-6-19)17-40(18-27(41)43)26(42)14-21-12-23(29(34,35)36)15-24(13-21)30(37,38)39/h1-8,11-13,15,25H,9-10,14,16-18H2/t25-/m0/s1
InChIKeyHTFVXJGOUPRMGL-VWLOTQADSA-N
XLogP7.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Figopitant
CID 9914857
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
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
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
(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
Dpi-221
CID 9891642

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600853) is (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is HTFVXJGOUPRMGL-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25F9N2O2/c31-28(32,33)22-8-4-7-20(11-22)16-41-25(10-9-19-5-2-1-3-6-19)17-40(18-27(41)43)26(42)14-21-12-23(29(34,35)36)15-24(13-21)30(37,38)39/h1-8,11-13,15,25H,9-10,14,16-18H2/t25-/m0/s1.
What are the key properties of (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 616.52 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).