Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

C₈₈H₇₀F₃₆N₁₆O₁₀ — CID 158869139

About Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (PubChem CID 158869139) has the molecular formula C₈₈H₇₀F₃₆N₁₆O₁₀ and a molecular weight of 2195.56 g/mol. Its IUPAC name is bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
• PubChem CID: 158869139
• Molecular Formula: C₈₈H₇₀F₃₆N₁₆O₁₀
• Molecular Weight: 2195.56 g/mol
• Exact Mass: 2194.49
• IUPAC Name: bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
• SMILES: NC1=N[C@](CF)(c2cc(N)cc(F)c2F)C[C@@H](C(F)(F)F)O1.NC1=N[C@](CF)(c2cc(N)cc(F)c2F)C[C@@H](C(F)(F)F)O1.NC1=N[C@](CF)(c2cc([N+](=O)[O-])cc(F)c2F)C[C@@H](C(F)(F)F)O1.NC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1.O=C(CC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1)c1ccccc1.[C-]#[N+]c1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
• InChI: InChI=1S/C20H14F6N4O2.C20H15F6NO2.C12H9F6N3O3.2C12H11F6N3O.C12H10F6N2O/c1-28-11-2-3-14(29-8-11)15(31)6-10-4-12(17(23)13(22)5-10)19(9-21)7-16(20(24,25)26)32-18(27)30-19;21-11-19(13-7-4-8-14(22)18(13)23)10-16(20(24,25)26)29-17(27-19)9-15(28)12-5-2-1-3-6-12;13-4-11(3-8(12(16,17)18)24-10(19)20-11)6-1-5(21(22)23)2-7(14)9(6)15;2*13-4-11(6-1-5(19)2-7(14)9(6)15)3-8(12(16,17)18)22-10(20)21-11;13-5-11(6-2-1-3-7(14)9(6)15)4-8(12(16,17)18)21-10(19)20-11/h2-5,8,16H,6-7,9H2,(H2,27,30);1-8,16H,9-11H2;1-2,8H,3-4H2,(H2,19,20);2*1-2,8H,3-4,19H2,(H2,20,21);1-3,8H,4-5H2,(H2,19,20)/t2*16-,19+;4*8-,11+/m000000/s1
• InChIKey: JBPVCYMREAUZEF-OEHZJBOSSA-N
• XLogP: 19.57
• TPSA: 406.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.56
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The IUPAC name of Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (CID 158869139) is bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

What is the SMILES notation for Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The canonical SMILES for Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is NC1=N[C@](CF)(c2cc(N)cc(F)c2F)C[C@@H](C(F)(F)F)O1.NC1=N[C@](CF)(c2cc(N)cc(F)c2F)C[C@@H](C(F)(F)F)O1.NC1=N[C@](CF)(c2cc([N+](=O)[O-])cc(F)c2F)C[C@@H](C(F)(F)F)O1.NC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1.O=C(CC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1)c1ccccc1.[C-]#[N+]c1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1.

What is the InChIKey of Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The InChIKey is JBPVCYMREAUZEF-OEHZJBOSSA-N. The full InChI is InChI=1S/C20H14F6N4O2.C20H15F6NO2.C12H9F6N3O3.2C12H11F6N3O.C12H10F6N2O/c1-28-11-2-3-14(29-8-11)15(31)6-10-4-12(17(23)13(22)5-10)19(9-21)7-16(20(24,25)26)32-18(27)30-19;21-11-19(13-7-4-8-14(22)18(13)23)10-16(20(24,25)26)29-17(27-19)9-15(28)12-5-2-1-3-6-12;13-4-11(3-8(12(16,17)18)24-10(19)20-11)6-1-5(21(22)23)2-7(14)9(6)15;2*13-4-11(6-1-5(19)2-7(14)9(6)15)3-8(12(16,17)18)22-10(20)21-11;13-5-11(6-2-1-3-7(14)9(6)15)4-8(12(16,17)18)21-10(19)20-11/h2-5,8,16H,6-7,9H2,(H2,27,30);1-8,16H,9-11H2;1-2,8H,3-4H2,(H2,19,20);2*1-2,8H,3-4,19H2,(H2,20,21);1-3,8H,4-5H2,(H2,19,20)/t2*16-,19+;4*8-,11+/m000000/s1.

What are the key properties of Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone has a molecular weight of 2195.56 g/mol, XLogP of 19.57, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for Bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 158869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158869139 — identifiers, structure, computed properties (public domain)

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