2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide

C22H16Cl3F6N3O2S — CID 89444634

About 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide

2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide (PubChem CID 89444634) has the molecular formula C22H16Cl3F6N3O2S and a molecular weight of 606.80 g/mol. Its IUPAC name is 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
• PubChem CID: 89444634
• Molecular Formula: C22H16Cl3F6N3O2S
• Molecular Weight: 606.80 g/mol
• Exact Mass: 604.99
• IUPAC Name: 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
• SMILES: Cc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H16Cl3F6N3O2S/c1-10-4-11(2-3-13(10)19(36)32-8-17(35)33-9-21(26,27)28)16-7-20(37-34-16,22(29,30)31)12-5-14(23)18(25)15(24)6-12/h2-6H,7-9H2,1H3,(H,32,36)(H,33,35)
• InChIKey: UKZMCLAOWAFUDD-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide (CID 89444634) is 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide.

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

The canonical SMILES for 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide is Cc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F.

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

The InChIKey is UKZMCLAOWAFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F6N3O2S/c1-10-4-11(2-3-13(10)19(36)32-8-17(35)33-9-21(26,27)28)16-7-20(37-34-16,22(29,30)31)12-5-14(23)18(25)15(24)6-12/h2-6H,7-9H2,1H3,(H,32,36)(H,33,35).

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

2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide has a molecular weight of 606.80 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide is sourced from PubChem (CID 89444634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).