tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

C23H22BrF4N3O4 — CID 86732129

About tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 86732129) has the molecular formula C23H22BrF4N3O4 and a molecular weight of 560.34 g/mol. Its IUPAC name is tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• PubChem CID: 86732129
• Molecular Formula: C23H22BrF4N3O4
• Molecular Weight: 560.34 g/mol
• Exact Mass: 559.07
• IUPAC Name: tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)c1ccccc1)C1=N[C@](C)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C23H22BrF4N3O4/c1-21(2,3)35-20(33)31(18(32)13-8-6-5-7-9-13)19-30-22(4,11-16(34-19)23(26,27)28)15-10-14(24)12-29-17(15)25/h5-10,12,16H,11H2,1-4H3/t16-,22-/m0/s1
• InChIKey: UUZWHMNPDWIYBW-AOMKIAJQSA-N
• XLogP: 5.98
• TPSA: 81.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.34
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 86732129) is tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)c1ccccc1)C1=N[C@](C)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1.

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

The InChIKey is UUZWHMNPDWIYBW-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H22BrF4N3O4/c1-21(2,3)35-20(33)31(18(32)13-8-6-5-7-9-13)19-30-22(4,11-16(34-19)23(26,27)28)15-10-14(24)12-29-17(15)25/h5-10,12,16H,11H2,1-4H3/t16-,22-/m0/s1.

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

tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 560.34 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 86732129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).