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

C23H21BrF5N3O4 — CID 86732193

IUPACtert-butyl N-benzoyl-N-[(4S,6S)-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)N(C(=O)c1ccccc1)C1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C23H21BrF5N3O4/c1-21(2,3)36-20(34)32(18(33)13-7-5-4-6-8-13)19-31-22(12-25,10-16(35-19)23(27,28)29)15-9-14(24)11-30-17(15)26/h4-9,11,16H,10,12H2,1-3H3/t16-,22+/m0/s1
InChIKeyAZADPTMTRMDTQW-KSFYIVLOSA-N
MW578.33 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl N-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 86732193) has the molecular formula C23H21BrF5N3O4 and a molecular weight of 578.33 g/mol. Its IUPAC name is tert-butyl N-benzoyl-N-[(4S,6S)-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-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
PubChem CID86732193
Molecular FormulaC23H21BrF5N3O4
Molecular Weight578.33 g/mol
Exact Mass577.06
IUPAC Nametert-butyl N-benzoyl-N-[(4S,6S)-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)N(C(=O)c1ccccc1)C1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C23H21BrF5N3O4/c1-21(2,3)36-20(34)32(18(33)13-7-5-4-6-8-13)19-31-22(12-25,10-16(35-19)23(27,28)29)15-9-14(24)11-30-17(15)26/h4-9,11,16H,10,12H2,1-3H3/t16-,22+/m0/s1
InChIKeyAZADPTMTRMDTQW-KSFYIVLOSA-N
XLogP5.93
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.33
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzoyl-N-[(4S,6S)-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-benzoyl-N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 86732193) is tert-butyl N-benzoyl-N-[(4S,6S)-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-benzoyl-N-[(4S,6S)-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-benzoyl-N-[(4S,6S)-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)N(C(=O)c1ccccc1)C1=N[C@](CF)(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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The InChIKey is AZADPTMTRMDTQW-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H21BrF5N3O4/c1-21(2,3)36-20(34)32(18(33)13-7-5-4-6-8-13)19-31-22(12-25,10-16(35-19)23(27,28)29)15-9-14(24)11-30-17(15)26/h4-9,11,16H,10,12H2,1-3H3/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-(fluoromethyl)-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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 578.33 g/mol, XLogP of 5.93, 3 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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 86732193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).