3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione

C20H18F3NO2S — CID 91899495

IUPAC3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1SCCc1ccccc1
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)12-24-13-17(25)18(19(24)26)27-10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyOBOYTNRYLSXKKL-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.96
Rot. Bonds6

About 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione

3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione (PubChem CID 91899495) has the molecular formula C20H18F3NO2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
PubChem CID91899495
Molecular FormulaC20H18F3NO2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1SCCc1ccccc1
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)12-24-13-17(25)18(19(24)26)27-10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyOBOYTNRYLSXKKL-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
The IUPAC name of 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione (CID 91899495) is 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
The canonical SMILES for 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione is O=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1SCCc1ccccc1.
What is the InChIKey of 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
The InChIKey is OBOYTNRYLSXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)12-24-13-17(25)18(19(24)26)27-10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2.
What are the key properties of 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione has a molecular weight of 393.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 91899495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).