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

C34H31F3N2O2 — CID 122600741

IUPAC(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C34H31F3N2O2/c35-34(36,37)30-13-7-10-27(20-30)22-39-31(19-16-25-8-3-1-4-9-25)23-38(24-33(39)41)32(40)21-26-14-17-29(18-15-26)28-11-5-2-6-12-28/h1-15,17-18,20,31H,16,19,21-24H2/t31-/m0/s1
InChIKeyLQDVFCRFNFCPPY-HKBQPEDESA-N
MW556.63 g/mol
LogP6.79
Rot. Bonds8

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

(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600741) has the molecular formula C34H31F3N2O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600741
Molecular FormulaC34H31F3N2O2
Molecular Weight556.63 g/mol
Exact Mass556.23
IUPAC Name(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C34H31F3N2O2/c35-34(36,37)30-13-7-10-27(20-30)22-39-31(19-16-25-8-3-1-4-9-25)23-38(24-33(39)41)32(40)21-26-14-17-29(18-15-26)28-11-5-2-6-12-28/h1-15,17-18,20,31H,16,19,21-24H2/t31-/m0/s1
InChIKeyLQDVFCRFNFCPPY-HKBQPEDESA-N
XLogP6.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600860
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600765
(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-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600984
2-[5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-3-yl]acetic acid
CID 115060573
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
1-(2-ethylmorpholin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91790975
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600741) is (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(Cc1ccc(-c2ccccc2)cc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is LQDVFCRFNFCPPY-HKBQPEDESA-N. The full InChI is InChI=1S/C34H31F3N2O2/c35-34(36,37)30-13-7-10-27(20-30)22-39-31(19-16-25-8-3-1-4-9-25)23-38(24-33(39)41)32(40)21-26-14-17-29(18-15-26)28-11-5-2-6-12-28/h1-15,17-18,20,31H,16,19,21-24H2/t31-/m0/s1.
What are the key properties of (6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 556.63 g/mol, XLogP of 6.79, 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-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).