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

C20H15F6NO2S — CID 91899490

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6NO2S/c21-19(22,23)14-5-1-3-12(7-14)9-27-10-16(28)17(18(27)29)30-11-13-4-2-6-15(8-13)20(24,25)26/h1-8,17H,9-11H2
InChIKeyAHJOUDYKQFZQNN-UHFFFAOYSA-N
MW447.40 g/mol
LogP4.94
Rot. Bonds5

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

1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (PubChem CID 91899490) has the molecular formula C20H15F6NO2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
PubChem CID91899490
Molecular FormulaC20H15F6NO2S
Molecular Weight447.40 g/mol
Exact Mass447.07
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6NO2S/c21-19(22,23)14-5-1-3-12(7-14)9-27-10-16(28)17(18(27)29)30-11-13-4-2-6-15(8-13)20(24,25)26/h1-8,17H,9-11H2
InChIKeyAHJOUDYKQFZQNN-UHFFFAOYSA-N
XLogP4.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 54.94
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-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (CID 91899490) is 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is O=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The InChIKey is AHJOUDYKQFZQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO2S/c21-19(22,23)14-5-1-3-12(7-14)9-27-10-16(28)17(18(27)29)30-11-13-4-2-6-15(8-13)20(24,25)26/h1-8,17H,9-11H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione has a molecular weight of 447.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 91899490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).