1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C25H21F3N2O3S — CID 123418322

IUPAC1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cnc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H21F3N2O3S/c1-13(2)15-4-6-17(7-5-15)21(31)19-20(16-8-10-18(11-9-16)25(26,27)28)30(23(33)22(19)32)24-29-12-14(3)34-24/h4-13,19-20H,1-3H3
InChIKeyHQBAYGZLGLWRFF-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.75
Rot. Bonds5

About 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 123418322) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID123418322
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cnc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H21F3N2O3S/c1-13(2)15-4-6-17(7-5-15)21(31)19-20(16-8-10-18(11-9-16)25(26,27)28)30(23(33)22(19)32)24-29-12-14(3)34-24/h4-13,19-20H,1-3H3
InChIKeyHQBAYGZLGLWRFF-UHFFFAOYSA-N
XLogP5.75
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 123418322) is 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1cnc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is HQBAYGZLGLWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-13(2)15-4-6-17(7-5-15)21(31)19-20(16-8-10-18(11-9-16)25(26,27)28)30(23(33)22(19)32)24-29-12-14(3)34-24/h4-13,19-20H,1-3H3.
What are the key properties of 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 486.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 123418322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).