benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

C19H13BrF5N3O4 — CID 118877192

About benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (PubChem CID 118877192) has the molecular formula C19H13BrF5N3O4 and a molecular weight of 522.22 g/mol. Its IUPAC name is benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
• PubChem CID: 118877192
• Molecular Formula: C19H13BrF5N3O4
• Molecular Weight: 522.22 g/mol
• Exact Mass: 521.00
• IUPAC Name: benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
• SMILES: C[C@]1(c2nc(Br)ccc2F)N=C(N(C(=O)O)C(=O)c2ccccc2)O[C@H](C(F)(F)F)[C@@H]1F
• InChI: InChI=1S/C19H13BrF5N3O4/c1-18(13-10(21)7-8-11(20)26-13)12(22)14(19(23,24)25)32-16(27-18)28(17(30)31)15(29)9-5-3-2-4-6-9/h2-8,12,14H,1H3,(H,30,31)/t12-,14-,18-/m0/s1
• InChIKey: MMBKLPXXLAWNKL-YEWDVWPNSA-N
• XLogP: 4.67
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.22
LogP ≤ 5	4.67
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 benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?

The IUPAC name of benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (CID 118877192) is benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.

What is the SMILES notation for benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?

The canonical SMILES for benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is C[C@]1(c2nc(Br)ccc2F)N=C(N(C(=O)O)C(=O)c2ccccc2)O[C@H](C(F)(F)F)[C@@H]1F.

What is the InChIKey of benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?

The InChIKey is MMBKLPXXLAWNKL-YEWDVWPNSA-N. The full InChI is InChI=1S/C19H13BrF5N3O4/c1-18(13-10(21)7-8-11(20)26-13)12(22)14(19(23,24)25)32-16(27-18)28(17(30)31)15(29)9-5-3-2-4-6-9/h2-8,12,14H,1H3,(H,30,31)/t12-,14-,18-/m0/s1.

What are the key properties of benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?

benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 522.22 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl-[(4R,5R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 118877192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).