[1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate

C19H16F5N3O5S — CID 59623765

IUPAC[1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C(F)(F)F)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C19H16F5N3O5S/c1-3-31-18(28)32-15-14-17(26-7-6-25-14)27(9-13(20)21)33(29,30)16(15)11-8-10(2)4-5-12(11)19(22,23)24/h4-8,13H,3,9H2,1-2H3
InChIKeyUQSPIMMUJDHXMK-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.22
Rot. Bonds5

About [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate

[1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate (PubChem CID 59623765) has the molecular formula C19H16F5N3O5S and a molecular weight of 493.41 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate
PubChem CID59623765
Molecular FormulaC19H16F5N3O5S
Molecular Weight493.41 g/mol
Exact Mass493.07
IUPAC Name[1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C(F)(F)F)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C19H16F5N3O5S/c1-3-31-18(28)32-15-14-17(26-7-6-25-14)27(9-13(20)21)33(29,30)16(15)11-8-10(2)4-5-12(11)19(22,23)24/h4-8,13H,3,9H2,1-2H3
InChIKeyUQSPIMMUJDHXMK-UHFFFAOYSA-N
XLogP4.22
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate?
The IUPAC name of [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate (CID 59623765) is [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate?
The canonical SMILES for [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)ccc2C(F)(F)F)S(=O)(=O)N(CC(F)F)c2nccnc21.
What is the InChIKey of [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate?
The InChIKey is UQSPIMMUJDHXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O5S/c1-3-31-18(28)32-15-14-17(26-7-6-25-14)27(9-13(20)21)33(29,30)16(15)11-8-10(2)4-5-12(11)19(22,23)24/h4-8,13H,3,9H2,1-2H3.
What are the key properties of [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate?
[1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate has a molecular weight of 493.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] ethyl carbonate is sourced from PubChem (CID 59623765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).