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

C26H23F3N2O5 — CID 91808470

IUPAC4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)(F)F)cc2)on1
InChIInChI=1S/C26H23F3N2O5/c1-14(2)12-19(32)22-23(18-6-4-5-7-20(18)35-26(27,28)29)31(25(34)24(22)33)17-10-8-16(9-11-17)21-13-15(3)30-36-21/h4-11,13-14,22-23H,12H2,1-3H3
InChIKeyVMCGWPHGXNFOMY-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.44
Rot. Bonds7

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

4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808470) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID91808470
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)(F)F)cc2)on1
InChIInChI=1S/C26H23F3N2O5/c1-14(2)12-19(32)22-23(18-6-4-5-7-20(18)35-26(27,28)29)31(25(34)24(22)33)17-10-8-16(9-11-17)21-13-15(3)30-36-21/h4-11,13-14,22-23H,12H2,1-3H3
InChIKeyVMCGWPHGXNFOMY-UHFFFAOYSA-N
XLogP5.44
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.44
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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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2H-pyrrol-5-one
CID 58366064
(4E)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 145954711
4-amino-3-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 73265430
5-(2-Methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione
CID 91808205
4-(2,2-Dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808206
4-(2,2-Dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808211
4-(2,2-Dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808213
5-Cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione
CID 91808214
4-(4-Methoxybenzoyl)-5-(2-methoxyphenyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808215
4-[1-(Hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808219
4-(2,2-Dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808230
4-(2,2-Dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808235

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 91808470) is 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)(F)F)cc2)on1.
What is the InChIKey of 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is VMCGWPHGXNFOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-14(2)12-19(32)22-23(18-6-4-5-7-20(18)35-26(27,28)29)31(25(34)24(22)33)17-10-8-16(9-11-17)21-13-15(3)30-36-21/h4-11,13-14,22-23H,12H2,1-3H3.
What are the key properties of 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 500.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).