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

C29H29F3N2O3 — CID 122600648

IUPAC(6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H29F3N2O3/c1-37-26-14-11-22(12-15-26)17-27(35)33-19-25(13-10-21-6-3-2-4-7-21)34(28(36)20-33)18-23-8-5-9-24(16-23)29(30,31)32/h2-9,11-12,14-16,25H,10,13,17-20H2,1H3/t25-/m0/s1
InChIKeyHJLPRHJDCZAYLW-VWLOTQADSA-N
MW510.56 g/mol
LogP5.13
Rot. Bonds8

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

(6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600648) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600648
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name(6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H29F3N2O3/c1-37-26-14-11-22(12-15-26)17-27(35)33-19-25(13-10-21-6-3-2-4-7-21)34(28(36)20-33)18-23-8-5-9-24(16-23)29(30,31)32/h2-9,11-12,14-16,25H,10,13,17-20H2,1H3/t25-/m0/s1
InChIKeyHJLPRHJDCZAYLW-VWLOTQADSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

AC-90179
CID 9799308
(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
CID 99794612
(6Z)-1-benzoyl-4-(4-fluorobenzyl)-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746512
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 755425
1-[4-[(2-Methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 742502
N-(1-Benzyl-4-piperidinyl)-2-(4-methoxyphenyl)acetamide
CID 3296345
1-[4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10369420
1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10393880
1-[4-[(4-Methoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10458304
isoamyl-N(Me)Leu-Tyr(Bn)-piperazino(4-Bn)
CID 15487540
(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 15487541

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600648) is (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is COc1ccc(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is HJLPRHJDCZAYLW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-37-26-14-11-22(12-15-26)17-27(35)33-19-25(13-10-21-6-3-2-4-7-21)34(28(36)20-33)18-23-8-5-9-24(16-23)29(30,31)32/h2-9,11-12,14-16,25H,10,13,17-20H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 510.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(4-methoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).