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

C25H21F3N2O4S — CID 123333109

IUPAC1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cnc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C25H21F3N2O4S/c1-13(2)15-4-6-17(7-5-15)21(31)19-20(16-8-10-18(11-9-16)34-25(26,27)28)30(23(33)22(19)32)24-29-12-14(3)35-24/h4-13,19-20H,1-3H3
InChIKeyQBPDVKCOHIULDR-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.63
Rot. Bonds6

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

1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 123333109) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID123333109
Molecular FormulaC25H21F3N2O4S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cnc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C25H21F3N2O4S/c1-13(2)15-4-6-17(7-5-15)21(31)19-20(16-8-10-18(11-9-16)34-25(26,27)28)30(23(33)22(19)32)24-29-12-14(3)35-24/h4-13,19-20H,1-3H3
InChIKeyQBPDVKCOHIULDR-UHFFFAOYSA-N
XLogP5.63
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.63
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 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 123333109) is 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1cnc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(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-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is QBPDVKCOHIULDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-13(2)15-4-6-17(7-5-15)21(31)19-20(16-8-10-18(11-9-16)34-25(26,27)28)30(23(33)22(19)32)24-29-12-14(3)35-24/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-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
1-(5-methyl-1,3-thiazol-2-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 502.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 123333109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).