N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine

C24H24F3N3O3 — CID 146273969

About N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine

N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine (PubChem CID 146273969) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine.

Molecular Properties

• Compound Name: N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
• PubChem CID: 146273969
• Molecular Formula: C24H24F3N3O3
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
• SMILES: COOc1ccc(C(C)Nc2nccc3c2N(Cc2cccc(C(F)(F)F)c2)CCO3)cc1
• InChI: InChI=1S/C24H24F3N3O3/c1-16(18-6-8-20(9-7-18)33-31-2)29-23-22-21(10-11-28-23)32-13-12-30(22)15-17-4-3-5-19(14-17)24(25,26)27/h3-11,14,16H,12-13,15H2,1-2H3,(H,28,29)
• InChIKey: LXAXCMSFOUWWLY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine?

The IUPAC name of N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine (CID 146273969) is N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine.

What is the SMILES notation for N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine?

The canonical SMILES for N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine is COOc1ccc(C(C)Nc2nccc3c2N(Cc2cccc(C(F)(F)F)c2)CCO3)cc1.

What is the InChIKey of N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine?

The InChIKey is LXAXCMSFOUWWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-16(18-6-8-20(9-7-18)33-31-2)29-23-22-21(10-11-28-23)32-13-12-30(22)15-17-4-3-5-19(14-17)24(25,26)27/h3-11,14,16H,12-13,15H2,1-2H3,(H,28,29).

What are the key properties of N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine?

N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine has a molecular weight of 459.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine is sourced from PubChem (CID 146273969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).