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

C16H17BrF5N3O3 — CID 123945348

IUPACtert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(CF)(c2cc(Br)cnc2F)CC(C(F)(F)F)O1
InChIInChI=1S/C16H17BrF5N3O3/c1-14(2,3)28-13(26)24-12-25-15(7-18,5-10(27-12)16(20,21)22)9-4-8(17)6-23-11(9)19/h4,6,10H,5,7H2,1-3H3,(H,24,25,26)
InChIKeyOAHXQQAMCWGBAV-UHFFFAOYSA-N
MW474.22 g/mol
LogP4.38
Rot. Bonds2

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

tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 123945348) has the molecular formula C16H17BrF5N3O3 and a molecular weight of 474.22 g/mol. Its IUPAC name is tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
PubChem CID123945348
Molecular FormulaC16H17BrF5N3O3
Molecular Weight474.22 g/mol
Exact Mass473.04
IUPAC Nametert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(CF)(c2cc(Br)cnc2F)CC(C(F)(F)F)O1
InChIInChI=1S/C16H17BrF5N3O3/c1-14(2,3)28-13(26)24-12-25-15(7-18,5-10(27-12)16(20,21)22)9-4-8(17)6-23-11(9)19/h4,6,10H,5,7H2,1-3H3,(H,24,25,26)
InChIKeyOAHXQQAMCWGBAV-UHFFFAOYSA-N
XLogP4.38
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
CID 90401312
tert-butyl N-[(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 129064733
N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732261
2-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 90380060
N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 123139846
tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 144987965
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 135140590
tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 123430918
3-[(4S,6S)-2-benzamido-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 86732249
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
N-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-bromopyridine-2-carboxamide
CID 90372879
tert-butyl N-[4-[6-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 123527465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 123945348) is tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(CF)(c2cc(Br)cnc2F)CC(C(F)(F)F)O1.
What is the InChIKey of tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The InChIKey is OAHXQQAMCWGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF5N3O3/c1-14(2,3)28-13(26)24-12-25-15(7-18,5-10(27-12)16(20,21)22)9-4-8(17)6-23-11(9)19/h4,6,10H,5,7H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 474.22 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 123945348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).