1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione

C20H16F3NO4S — CID 91899491

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO4S/c21-20(22,23)14-3-1-2-13(6-14)10-29-18-15(25)9-24(19(18)26)8-12-4-5-16-17(7-12)28-11-27-16/h1-7,18H,8-11H2
InChIKeyMSGLHUFUUVASIA-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.65
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (PubChem CID 91899491) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
PubChem CID91899491
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO4S/c21-20(22,23)14-3-1-2-13(6-14)10-29-18-15(25)9-24(19(18)26)8-12-4-5-16-17(7-12)28-11-27-16/h1-7,18H,8-11H2
InChIKeyMSGLHUFUUVASIA-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione (CID 91899491) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is O=C1CN(Cc2ccc3c(c2)OCO3)C(=O)C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
The InChIKey is MSGLHUFUUVASIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c21-20(22,23)14-3-1-2-13(6-14)10-29-18-15(25)9-24(19(18)26)8-12-4-5-16-17(7-12)28-11-27-16/h1-7,18H,8-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione has a molecular weight of 423.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 91899491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).