N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

C21H16F6N4O4 — CID 134474142

IUPACN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCC(Oc1cc(-n2nc3n(c2=O)CCOC3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C21H16F6N4O4/c1-10(21(25,26)27)35-16-8-15(31-20(33)30-5-6-34-9-17(30)29-31)14(24)7-11(16)19(32)28-18-12(22)3-2-4-13(18)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,28,32)
InChIKeyVECNMUNMVFMBSH-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.56
Rot. Bonds5

About N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 134474142) has the molecular formula C21H16F6N4O4 and a molecular weight of 502.37 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
PubChem CID134474142
Molecular FormulaC21H16F6N4O4
Molecular Weight502.37 g/mol
Exact Mass502.11
IUPAC NameN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCC(Oc1cc(-n2nc3n(c2=O)CCOC3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C21H16F6N4O4/c1-10(21(25,26)27)35-16-8-15(31-20(33)30-5-6-34-9-17(30)29-31)14(24)7-11(16)19(32)28-18-12(22)3-2-4-13(18)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,28,32)
InChIKeyVECNMUNMVFMBSH-UHFFFAOYSA-N
XLogP3.56
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 134474142) is N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is CC(Oc1cc(-n2nc3n(c2=O)CCOC3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The InChIKey is VECNMUNMVFMBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O4/c1-10(21(25,26)27)35-16-8-15(31-20(33)30-5-6-34-9-17(30)29-31)14(24)7-11(16)19(32)28-18-12(22)3-2-4-13(18)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,28,32).
What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 502.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 134474142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).