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

C29H29F3N2O3 — CID 122600765

IUPAC(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H29F3N2O3/c1-2-37-26-15-12-23(13-16-26)28(36)33-19-25(14-11-21-7-4-3-5-8-21)34(27(35)20-33)18-22-9-6-10-24(17-22)29(30,31)32/h3-10,12-13,15-17,25H,2,11,14,18-20H2,1H3/t25-/m0/s1
InChIKeyQZLUMOKBYXHTBB-VWLOTQADSA-N
MW510.56 g/mol
LogP5.59
Rot. Bonds8

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

(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600765) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600765
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H29F3N2O3/c1-2-37-26-15-12-23(13-16-26)28(36)33-19-25(14-11-21-7-4-3-5-8-21)34(27(35)20-33)18-22-9-6-10-24(17-22)29(30,31)32/h3-10,12-13,15-17,25H,2,11,14,18-20H2,1H3/t25-/m0/s1
InChIKeyQZLUMOKBYXHTBB-VWLOTQADSA-N
XLogP5.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600860
(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600741
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(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-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122601030
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
CID 122600783

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600765) is (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is QZLUMOKBYXHTBB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-2-37-26-15-12-23(13-16-26)28(36)33-19-25(14-11-21-7-4-3-5-8-21)34(27(35)20-33)18-22-9-6-10-24(17-22)29(30,31)32/h3-10,12-13,15-17,25H,2,11,14,18-20H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 510.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).