N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide

C21H14Cl4F6N2O2S — CID 87548270

About N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide

N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide (PubChem CID 87548270) has the molecular formula C21H14Cl4F6N2O2S and a molecular weight of 614.22 g/mol. Its IUPAC name is N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide
• PubChem CID: 87548270
• Molecular Formula: C21H14Cl4F6N2O2S
• Molecular Weight: 614.22 g/mol
• Exact Mass: 611.94
• IUPAC Name: N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide
• SMILES: CN(C(=O)CSCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
• InChI: InChI=1S/C21H14Cl4F6N2O2S/c1-33(17(34)8-36-9-20(26,27)28)16-3-2-10(4-12(16)22)15-7-19(35-32-15,21(29,30)31)11-5-13(23)18(25)14(24)6-11/h2-6H,7-9H2,1H3
• InChIKey: ILESKKNBMGXHBF-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.22
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide?

The IUPAC name of N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide (CID 87548270) is N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide.

What is the SMILES notation for N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide?

The canonical SMILES for N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide is CN(C(=O)CSCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide?

The InChIKey is ILESKKNBMGXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl4F6N2O2S/c1-33(17(34)8-36-9-20(26,27)28)16-3-2-10(4-12(16)22)15-7-19(35-32-15,21(29,30)31)11-5-13(23)18(25)14(24)6-11/h2-6H,7-9H2,1H3.

What are the key properties of N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide?

N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide has a molecular weight of 614.22 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide is sourced from PubChem (CID 87548270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).