5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H19F5N4O4 — CID 134473983

IUPAC5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1cc(F)ccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCOC3)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C22H19F5N4O4/c1-11-7-13(23)3-4-16(11)28-20(32)14-8-15(24)17(9-18(14)35-12(2)22(25,26)27)31-21(33)30-5-6-34-10-19(30)29-31/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,28,32)/t12-/m0/s1
InChIKeyGSGSYAPZHIRLAP-LBPRGKRZSA-N
MW498.41 g/mol
LogP3.73
Rot. Bonds5

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

5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134473983) has the molecular formula C22H19F5N4O4 and a molecular weight of 498.41 g/mol. Its IUPAC name is 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134473983
Molecular FormulaC22H19F5N4O4
Molecular Weight498.41 g/mol
Exact Mass498.13
IUPAC Name5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1cc(F)ccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCOC3)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C22H19F5N4O4/c1-11-7-13(23)3-4-16(11)28-20(32)14-8-15(24)17(9-18(14)35-12(2)22(25,26)27)31-21(33)30-5-6-34-10-19(30)29-31/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,28,32)/t12-/m0/s1
InChIKeyGSGSYAPZHIRLAP-LBPRGKRZSA-N
XLogP3.73
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134473983) is 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1cc(F)ccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCOC3)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is GSGSYAPZHIRLAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F5N4O4/c1-11-7-13(23)3-4-16(11)28-20(32)14-8-15(24)17(9-18(14)35-12(2)22(25,26)27)31-21(33)30-5-6-34-10-19(30)29-31/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,28,32)/t12-/m0/s1.
What are the key properties of 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 498.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134473983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).