4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

C24H19Cl2F6N3O2S — CID 142461255

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (PubChem CID 142461255) has the molecular formula C24H19Cl2F6N3O2S and a molecular weight of 598.40 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
• PubChem CID: 142461255
• Molecular Formula: C24H19Cl2F6N3O2S
• Molecular Weight: 598.40 g/mol
• Exact Mass: 597.05
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
• SMILES: Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1=O
• InChI: InChI=1S/C24H19Cl2F6N3O2S/c1-12-6-13(2-3-17(12)20(36)33-18-4-5-35(21(18)37)11-23(27,28)29)19-10-22(38-34-19,24(30,31)32)14-7-15(25)9-16(26)8-14/h2-3,6-9,18H,4-5,10-11H2,1H3,(H,33,36)
• InChIKey: HLCMFEQQJVXPAH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.40
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (CID 142461255) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1=O.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?

The InChIKey is HLCMFEQQJVXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F6N3O2S/c1-12-6-13(2-3-17(12)20(36)33-18-4-5-35(21(18)37)11-23(27,28)29)19-10-22(38-34-19,24(30,31)32)14-7-15(25)9-16(26)8-14/h2-3,6-9,18H,4-5,10-11H2,1H3,(H,33,36).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 598.40 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 142461255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).