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

C20H18F3NO2S — CID 91899489

IUPAC1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(CCc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)13-27-18-17(25)12-24(19(18)26)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyXZMWOWWFJBPMIF-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.96
Rot. Bonds6

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

1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (PubChem CID 91899489) has the molecular formula C20H18F3NO2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
PubChem CID91899489
Molecular FormulaC20H18F3NO2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(CCc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)13-27-18-17(25)12-24(19(18)26)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyXZMWOWWFJBPMIF-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 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (CID 91899489) is 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is O=C1CN(CCc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The InChIKey is XZMWOWWFJBPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)13-27-18-17(25)12-24(19(18)26)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2.
What are the key properties of 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]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 1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 91899489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).