2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide

C17H13F10N3O3S — CID 131731767

About 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide

2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide (PubChem CID 131731767) has the molecular formula C17H13F10N3O3S and a molecular weight of 529.36 g/mol. Its IUPAC name is 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide
• PubChem CID: 131731767
• Molecular Formula: C17H13F10N3O3S
• Molecular Weight: 529.36 g/mol
• Exact Mass: 529.05
• IUPAC Name: 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide
• SMILES: Cc1cc(F)c(-n2cc(CC(N)=O)c(OC(F)(F)C(F)OC(F)(F)F)n2)cc1SCC(F)(F)F
• InChI: InChI=1S/C17H13F10N3O3S/c1-7-2-9(18)10(4-11(7)34-6-15(20,21)22)30-5-8(3-12(28)31)13(29-30)32-16(23,24)14(19)33-17(25,26)27/h2,4-5,14H,3,6H2,1H3,(H2,28,31)
• InChIKey: LHJUNTRMRBMPMH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide?

The IUPAC name of 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide (CID 131731767) is 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide.

What is the SMILES notation for 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide?

The canonical SMILES for 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide is Cc1cc(F)c(-n2cc(CC(N)=O)c(OC(F)(F)C(F)OC(F)(F)F)n2)cc1SCC(F)(F)F.

What is the InChIKey of 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide?

The InChIKey is LHJUNTRMRBMPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F10N3O3S/c1-7-2-9(18)10(4-11(7)34-6-15(20,21)22)30-5-8(3-12(28)31)13(29-30)32-16(23,24)14(19)33-17(25,26)27/h2,4-5,14H,3,6H2,1H3,(H2,28,31).

What are the key properties of 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide?

2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide has a molecular weight of 529.36 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]acetamide is sourced from PubChem (CID 131731767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).