N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide

C19H18F5N5O3 — CID 123579406

About N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 123579406) has the molecular formula C19H18F5N5O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide
• PubChem CID: 123579406
• Molecular Formula: C19H18F5N5O3
• Molecular Weight: 459.38 g/mol
• Exact Mass: 459.13
• IUPAC Name: N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide
• SMILES: COc1cnc(C(=O)Nc2cc(C)c(F)c(C3(CF)CC(C(F)(F)F)OC(N)=N3)c2)cn1
• InChI: InChI=1S/C19H18F5N5O3/c1-9-3-10(28-16(30)12-6-27-14(31-2)7-26-12)4-11(15(9)21)18(8-20)5-13(19(22,23)24)32-17(25)29-18/h3-4,6-7,13H,5,8H2,1-2H3,(H2,25,29)(H,28,30)
• InChIKey: LYSVSZDZWGUCLE-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide?

The IUPAC name of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide (CID 123579406) is N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide?

The canonical SMILES for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2cc(C)c(F)c(C3(CF)CC(C(F)(F)F)OC(N)=N3)c2)cn1.

What is the InChIKey of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide?

The InChIKey is LYSVSZDZWGUCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N5O3/c1-9-3-10(28-16(30)12-6-27-14(31-2)7-26-12)4-11(15(9)21)18(8-20)5-13(19(22,23)24)32-17(25)29-18/h3-4,6-7,13H,5,8H2,1-2H3,(H2,25,29)(H,28,30).

What are the key properties of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide?

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 123579406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).