[(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate

C19H12BrF6N3O4 — CID 137377660

IUPAC[(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate
SMILESC[C@]1(c2nc(Br)ccc2F)N=C(NC(=O)OC(=O)c2ccccc2)O[C@H](C(F)(F)F)C1(F)F
InChIInChI=1S/C19H12BrF6N3O4/c1-17(12-10(21)7-8-11(20)27-12)18(22,23)14(19(24,25)26)33-15(29-17)28-16(31)32-13(30)9-5-3-2-4-6-9/h2-8,14H,1H3,(H,28,29,31)/t14-,17+/m0/s1
InChIKeyMRVIKNZMNRLWBQ-WMLDXEAASA-N
MW540.21 g/mol
LogP4.72
Rot. Bonds2

About [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate

[(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate (PubChem CID 137377660) has the molecular formula C19H12BrF6N3O4 and a molecular weight of 540.21 g/mol. Its IUPAC name is [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate.

Molecular Properties

Compound Name[(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate
PubChem CID137377660
Molecular FormulaC19H12BrF6N3O4
Molecular Weight540.21 g/mol
Exact Mass538.99
IUPAC Name[(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate
SMILESC[C@]1(c2nc(Br)ccc2F)N=C(NC(=O)OC(=O)c2ccccc2)O[C@H](C(F)(F)F)C1(F)F
InChIInChI=1S/C19H12BrF6N3O4/c1-17(12-10(21)7-8-11(20)27-12)18(22,23)14(19(24,25)26)33-15(29-17)28-16(31)32-13(30)9-5-3-2-4-6-9/h2-8,14H,1H3,(H,28,29,31)/t14-,17+/m0/s1
InChIKeyMRVIKNZMNRLWBQ-WMLDXEAASA-N
XLogP4.72
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.21
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate?
The IUPAC name of [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate (CID 137377660) is [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate.
What is the SMILES notation for [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate?
The canonical SMILES for [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate is C[C@]1(c2nc(Br)ccc2F)N=C(NC(=O)OC(=O)c2ccccc2)O[C@H](C(F)(F)F)C1(F)F.
What is the InChIKey of [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate?
The InChIKey is MRVIKNZMNRLWBQ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H12BrF6N3O4/c1-17(12-10(21)7-8-11(20)27-12)18(22,23)14(19(24,25)26)33-15(29-17)28-16(31)32-13(30)9-5-3-2-4-6-9/h2-8,14H,1H3,(H,28,29,31)/t14-,17+/m0/s1.
What are the key properties of [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate?
[(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate has a molecular weight of 540.21 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-6-(trifluoromethyl)-6H-1,3-oxazin-2-yl]carbamoyl benzoate is sourced from PubChem (CID 137377660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).