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

C30H30F3N3O2 — CID 155529136

IUPAC(6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C30H30F3N3O2/c31-30(32,33)25-12-6-9-22(15-25)18-36-26(14-13-21-7-2-1-3-8-21)19-35(20-28(36)37)29(38)27-16-23-10-4-5-11-24(23)17-34-27/h1-12,15,26-27,34H,13-14,16-20H2/t26-,27-/m0/s1
InChIKeyKAZLPBCUGNFQCK-SVBPBHIXSA-N
MW521.58 g/mol
LogP4.59
Rot. Bonds6

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

(6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 155529136) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID155529136
Molecular FormulaC30H30F3N3O2
Molecular Weight521.58 g/mol
Exact Mass521.23
IUPAC Name(6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C30H30F3N3O2/c31-30(32,33)25-12-6-9-22(15-25)18-36-26(14-13-21-7-2-1-3-8-21)19-35(20-28(36)37)29(38)27-16-23-10-4-5-11-24(23)17-34-27/h1-12,15,26-27,34H,13-14,16-20H2/t26-,27-/m0/s1
InChIKeyKAZLPBCUGNFQCK-SVBPBHIXSA-N
XLogP4.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600741
(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
tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate
CID 122600980
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 46998185
(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
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 120655849
N-(1-aminopropan-2-yl)-N-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119582564
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
CID 58622394
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 155529136) is (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C([C@@H]1Cc2ccccc2CN1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is KAZLPBCUGNFQCK-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c31-30(32,33)25-12-6-9-22(15-25)18-36-26(14-13-21-7-2-1-3-8-21)19-35(20-28(36)37)29(38)27-16-23-10-4-5-11-24(23)17-34-27/h1-12,15,26-27,34H,13-14,16-20H2/t26-,27-/m0/s1.
What are the key properties of (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 521.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-phenylethyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 155529136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).