N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C21H16F6N4O4 — CID 134474385

IUPACN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)CCCO3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C21H16F6N4O4/c1-10(21(25,26)27)35-16-9-15(31-20(33)30-6-3-7-34-19(30)29-31)14(24)8-11(16)18(32)28-17-12(22)4-2-5-13(17)23/h2,4-5,8-10H,3,6-7H2,1H3,(H,28,32)/t10-/m0/s1
InChIKeyUURJSMMRXXBWNG-JTQLQIEISA-N
MW502.37 g/mol
LogP3.82
Rot. Bonds5

About N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134474385) 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-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134474385
Molecular FormulaC21H16F6N4O4
Molecular Weight502.37 g/mol
Exact Mass502.11
IUPAC NameN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)CCCO3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C21H16F6N4O4/c1-10(21(25,26)27)35-16-9-15(31-20(33)30-6-3-7-34-19(30)29-31)14(24)8-11(16)18(32)28-17-12(22)4-2-5-13(17)23/h2,4-5,8-10H,3,6-7H2,1H3,(H,28,32)/t10-/m0/s1
InChIKeyUURJSMMRXXBWNG-JTQLQIEISA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134474385) is N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc3n(c2=O)CCCO3)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-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is UURJSMMRXXBWNG-JTQLQIEISA-N. The full InChI is InChI=1S/C21H16F6N4O4/c1-10(21(25,26)27)35-16-9-15(31-20(33)30-6-3-7-34-19(30)29-31)14(24)8-11(16)18(32)28-17-12(22)4-2-5-13(17)23/h2,4-5,8-10H,3,6-7H2,1H3,(H,28,32)/t10-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 502.37 g/mol, XLogP of 3.82, 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-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134474385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).