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

C29H29F3N2O2 — CID 122601025

IUPAC(6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(CCc1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C29H29F3N2O2/c30-29(31,32)25-13-7-12-24(18-25)19-34-26(16-14-22-8-3-1-4-9-22)20-33(21-28(34)36)27(35)17-15-23-10-5-2-6-11-23/h1-13,18,26H,14-17,19-21H2/t26-/m0/s1
InChIKeyITXLYLSPQNZUMZ-SANMLTNESA-N
MW494.56 g/mol
LogP5.51
Rot. Bonds8

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

(6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122601025) has the molecular formula C29H29F3N2O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122601025
Molecular FormulaC29H29F3N2O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(CCc1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C29H29F3N2O2/c30-29(31,32)25-13-7-12-24(18-25)19-34-26(16-14-22-8-3-1-4-9-22)20-33(21-28(34)36)27(35)17-15-23-10-5-2-6-11-23/h1-13,18,26H,14-17,19-21H2/t26-/m0/s1
InChIKeyITXLYLSPQNZUMZ-SANMLTNESA-N
XLogP5.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Z-160
CID 4988454
Figopitant
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(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
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2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isopropyl-piperazin-1-yl)-1-phenyl-cyclohexyl]-propionamide
CID 10210026
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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
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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122601025) is (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(CCc1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is ITXLYLSPQNZUMZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H29F3N2O2/c30-29(31,32)25-13-7-12-24(18-25)19-34-26(16-14-22-8-3-1-4-9-22)20-33(21-28(34)36)27(35)17-15-23-10-5-2-6-11-23/h1-13,18,26H,14-17,19-21H2/t26-/m0/s1.
What are the key properties of (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 494.56 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-phenylethyl)-4-(3-phenylpropanoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122601025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).