(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one

C28H27FN2O4 — CID 122600984

IUPAC(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(=O)N(Cc2cccc(CF)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H27FN2O4/c29-15-21-7-4-8-22(13-21)16-31-24(11-9-20-5-2-1-3-6-20)17-30(18-27(31)32)28(33)23-10-12-25-26(14-23)35-19-34-25/h1-8,10,12-14,24H,9,11,15-19H2/t24-/m0/s1
InChIKeyWGEHWPTVRDYDPG-DEOSSOPVSA-N
MW474.53 g/mol
LogP4.37
Rot. Bonds7

About (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one

(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600984) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600984
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(=O)N(Cc2cccc(CF)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H27FN2O4/c29-15-21-7-4-8-22(13-21)16-31-24(11-9-20-5-2-1-3-6-20)17-30(18-27(31)32)28(33)23-10-12-25-26(14-23)35-19-34-25/h1-8,10,12-14,24H,9,11,15-19H2/t24-/m0/s1
InChIKeyWGEHWPTVRDYDPG-DEOSSOPVSA-N
XLogP4.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)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-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600741
(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122601030
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
CID 90512779
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122600984) is (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one is O=C(c1ccc2c(c1)OCO2)N1CC(=O)N(Cc2cccc(CF)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is WGEHWPTVRDYDPG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27FN2O4/c29-15-21-7-4-8-22(13-21)16-31-24(11-9-20-5-2-1-3-6-20)17-30(18-27(31)32)28(33)23-10-12-25-26(14-23)35-19-34-25/h1-8,10,12-14,24H,9,11,15-19H2/t24-/m0/s1.
What are the key properties of (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 474.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).