4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C25H21F3N2O5 — CID 91808211

IUPAC4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H21F3N2O5/c1-24(2,3)22(32)19-20(16-6-4-5-7-18(16)35-25(26,27)28)30(23(33)21(19)31)15-10-8-14(9-11-15)17-12-13-34-29-17/h4-13,19-20H,1-3H3
InChIKeyAYFVDIRYASJJSV-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.13
Rot. Bonds5

About 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808211) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID91808211
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H21F3N2O5/c1-24(2,3)22(32)19-20(16-6-4-5-7-18(16)35-25(26,27)28)30(23(33)21(19)31)15-10-8-14(9-11-15)17-12-13-34-29-17/h4-13,19-20H,1-3H3
InChIKeyAYFVDIRYASJJSV-UHFFFAOYSA-N
XLogP5.13
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 91808211) is 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is AYFVDIRYASJJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-24(2,3)22(32)19-20(16-6-4-5-7-18(16)35-25(26,27)28)30(23(33)21(19)31)15-10-8-14(9-11-15)17-12-13-34-29-17/h4-13,19-20H,1-3H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 486.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).