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

C23H20F6N4O4 — CID 142335886

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

N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 142335886) has the molecular formula C23H20F6N4O4 and a molecular weight of 530.43 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 142335886
• Molecular Formula: C23H20F6N4O4
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C[C@H](Oc1cc(-n2nc3n(c2=O)CC(C)(C)CO3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
• InChI: InChI=1S/C23H20F6N4O4/c1-11(23(27,28)29)37-17-8-16(33-21(35)32-9-22(2,3)10-36-20(32)31-33)15(26)7-12(17)19(34)30-18-13(24)5-4-6-14(18)25/h4-8,11H,9-10H2,1-3H3,(H,30,34)/t11-/m0/s1
• InChIKey: JMTLSHHVSVGLEI-NSHDSACASA-N
• XLogP: 4.45
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 142335886) is N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc3n(c2=O)CC(C)(C)CO3)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F.

What is the InChIKey of N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is JMTLSHHVSVGLEI-NSHDSACASA-N. The full InChI is InChI=1S/C23H20F6N4O4/c1-11(23(27,28)29)37-17-8-16(33-21(35)32-9-22(2,3)10-36-20(32)31-33)15(26)7-12(17)19(34)30-18-13(24)5-4-6-14(18)25/h4-8,11H,9-10H2,1-3H3,(H,30,34)/t11-/m0/s1.

What are the key properties of N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(2,6-difluorophenyl)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 530.43 g/mol, XLogP of 4.45, 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)-4-(6,6-dimethyl-3-oxo-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]oxazin-2-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 142335886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).