2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone

C19H17F5N4O3 — CID 159424151

About 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone

2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone (PubChem CID 159424151) has the molecular formula C19H17F5N4O3 and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
• PubChem CID: 159424151
• Molecular Formula: C19H17F5N4O3
• Molecular Weight: 444.36 g/mol
• Exact Mass: 444.12
• IUPAC Name: 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
• SMILES: COc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@H](C(F)(F)F)OC(N)=N3)c2)cn1
• InChI: InChI=1S/C19H17F5N4O3/c1-30-16-8-26-13(7-27-16)14(29)5-10-2-3-12(21)11(4-10)18(9-20)6-15(19(22,23)24)31-17(25)28-18/h2-4,7-8,15H,5-6,9H2,1H3,(H2,25,28)/t15-,18-/m1/s1
• InChIKey: PQAXZLNTLIAVHB-CRAIPNDOSA-N
• XLogP: 2.88
• TPSA: 99.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone?

The IUPAC name of 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone (CID 159424151) is 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone.

What is the SMILES notation for 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone?

The canonical SMILES for 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@H](C(F)(F)F)OC(N)=N3)c2)cn1.

What is the InChIKey of 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone?

The InChIKey is PQAXZLNTLIAVHB-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H17F5N4O3/c1-30-16-8-26-13(7-27-16)14(29)5-10-2-3-12(21)11(4-10)18(9-20)6-15(19(22,23)24)31-17(25)28-18/h2-4,7-8,15H,5-6,9H2,1H3,(H2,25,28)/t15-,18-/m1/s1.

What are the key properties of 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone?

2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone has a molecular weight of 444.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 159424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).