4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C26H22F3NO4S — CID 91808457

IUPAC4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H22F3NO4S/c1-15(2)13-20(31)22-23(19-5-3-4-6-21(19)34-26(27,28)29)30(25(33)24(22)32)18-9-7-16(8-10-18)17-11-12-35-14-17/h3-12,14-15,22-23H,13H2,1-2H3
InChIKeyWSHDHVOHIMZCSW-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.20
Rot. Bonds7

About 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808457) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID91808457
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Name4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H22F3NO4S/c1-15(2)13-20(31)22-23(19-5-3-4-6-21(19)34-26(27,28)29)30(25(33)24(22)32)18-9-7-16(8-10-18)17-11-12-35-14-17/h3-12,14-15,22-23H,13H2,1-2H3
InChIKeyWSHDHVOHIMZCSW-UHFFFAOYSA-N
XLogP6.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 91808457) is 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is WSHDHVOHIMZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-15(2)13-20(31)22-23(19-5-3-4-6-21(19)34-26(27,28)29)30(25(33)24(22)32)18-9-7-16(8-10-18)17-11-12-35-14-17/h3-12,14-15,22-23H,13H2,1-2H3.
What are the key properties of 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 501.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).