[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

C20H17ClF5N3O4S — CID 59623725

About [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (PubChem CID 59623725) has the molecular formula C20H17ClF5N3O4S and a molecular weight of 525.88 g/mol. Its IUPAC name is [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
• PubChem CID: 59623725
• Molecular Formula: C20H17ClF5N3O4S
• Molecular Weight: 525.88 g/mol
• Exact Mass: 525.05
• IUPAC Name: [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
• InChI: InChI=1S/C20H17ClF5N3O4S/c1-19(2,3)18(30)33-15-14-17(28-7-6-27-14)29(9-13(22)23)34(31,32)16(15)11-8-10(20(24,25)26)4-5-12(11)21/h4-8,13H,9H2,1-3H3
• InChIKey: IZGDXAGDKKWEJQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 89.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.88
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (CID 59623725) is [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21.

What is the InChIKey of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

The InChIKey is IZGDXAGDKKWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N3O4S/c1-19(2,3)18(30)33-15-14-17(28-7-6-27-14)29(9-13(22)23)34(31,32)16(15)11-8-10(20(24,25)26)4-5-12(11)21/h4-8,13H,9H2,1-3H3.

What are the key properties of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 525.88 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59623725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).