(4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C23H17ClF5N3O2 — CID 86732267

About (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732267) has the molecular formula C23H17ClF5N3O2 and a molecular weight of 497.85 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 86732267
• Molecular Formula: C23H17ClF5N3O2
• Molecular Weight: 497.85 g/mol
• Exact Mass: 497.09
• IUPAC Name: (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: NC1=N[C@](CF)(c2cc(Oc3cc(-c4ccccc4)cc(Cl)n3)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C23H17ClF5N3O2/c24-19-8-14(13-4-2-1-3-5-13)9-20(31-19)33-15-6-7-17(26)16(10-15)22(12-25)11-18(23(27,28)29)34-21(30)32-22/h1-10,18H,11-12H2,(H2,30,32)/t18-,22+/m0/s1
• InChIKey: FQMMQDRJEHNIAE-PGRDOPGGSA-N
• XLogP: 6.16
• TPSA: 69.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.85
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732267) is (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3cc(-c4ccccc4)cc(Cl)n3)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is FQMMQDRJEHNIAE-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H17ClF5N3O2/c24-19-8-14(13-4-2-1-3-5-13)9-20(31-19)33-15-6-7-17(26)16(10-15)22(12-25)11-18(23(27,28)29)34-21(30)32-22/h1-10,18H,11-12H2,(H2,30,32)/t18-,22+/m0/s1.

What are the key properties of (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

(4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 497.85 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-[5-[(6-chloro-4-phenyl-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).