2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone

C21H18F7N3O3 — CID 157408110

About 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone

2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone (PubChem CID 157408110) has the molecular formula C21H18F7N3O3 and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
• PubChem CID: 157408110
• Molecular Formula: C21H18F7N3O3
• Molecular Weight: 493.38 g/mol
• Exact Mass: 493.12
• IUPAC Name: 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
• SMILES: Cc1cc(OC(F)F)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
• InChI: InChI=1S/C21H18F7N3O3/c1-9-3-11(33-18(24)25)8-30-17(9)14(32)6-10-4-12(16(23)13(22)5-10)20(2)7-15(21(26,27)28)34-19(29)31-20/h3-5,8,15,18H,6-7H2,1-2H3,(H2,29,31)/t15-,20-/m0/s1
• InChIKey: BNYOLGNZQBUTJB-YWZLYKJASA-N
• XLogP: 4.58
• TPSA: 86.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone (CID 157408110) is 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone is Cc1cc(OC(F)F)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1.

What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The InChIKey is BNYOLGNZQBUTJB-YWZLYKJASA-N. The full InChI is InChI=1S/C21H18F7N3O3/c1-9-3-11(33-18(24)25)8-30-17(9)14(32)6-10-4-12(16(23)13(22)5-10)20(2)7-15(21(26,27)28)34-19(29)31-20/h3-5,8,15,18H,6-7H2,1-2H3,(H2,29,31)/t15-,20-/m0/s1.

What are the key properties of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone has a molecular weight of 493.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 157408110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).