1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione

C19H16F3NO2S — CID 91899488

IUPAC1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO2S/c20-19(21,22)15-8-4-7-14(9-15)12-26-17-16(24)11-23(18(17)25)10-13-5-2-1-3-6-13/h1-9,17H,10-12H2
InChIKeyJQXURPMGZYGVOL-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.92
Rot. Bonds5

About 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione

1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (PubChem CID 91899488) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
PubChem CID91899488
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Name1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO2S/c20-19(21,22)15-8-4-7-14(9-15)12-26-17-16(24)11-23(18(17)25)10-13-5-2-1-3-6-13/h1-9,17H,10-12H2
InChIKeyJQXURPMGZYGVOL-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.92
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 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (CID 91899488) is 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is O=C1CN(Cc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The InChIKey is JQXURPMGZYGVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c20-19(21,22)15-8-4-7-14(9-15)12-26-17-16(24)11-23(18(17)25)10-13-5-2-1-3-6-13/h1-9,17H,10-12H2.
What are the key properties of 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione has a molecular weight of 379.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 91899488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).