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

C18H13BrF5N3O2 — CID 86732191

IUPACN-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESO=C(NC1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1)c1ccccc1
InChIInChI=1S/C18H13BrF5N3O2/c19-11-6-12(14(21)25-8-11)17(9-20)7-13(18(22,23)24)29-16(27-17)26-15(28)10-4-2-1-3-5-10/h1-6,8,13H,7,9H2,(H,26,27,28)/t13-,17+/m0/s1
InChIKeyDNYYMDXMAYLSPY-SUMWQHHRSA-N
MW478.22 g/mol
LogP4.29
Rot. Bonds3

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

N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 86732191) has the molecular formula C18H13BrF5N3O2 and a molecular weight of 478.22 g/mol. Its IUPAC name is N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID86732191
Molecular FormulaC18H13BrF5N3O2
Molecular Weight478.22 g/mol
Exact Mass477.01
IUPAC NameN-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESO=C(NC1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1)c1ccccc1
InChIInChI=1S/C18H13BrF5N3O2/c19-11-6-12(14(21)25-8-11)17(9-20)7-13(18(22,23)24)29-16(27-17)26-15(28)10-4-2-1-3-5-10/h1-6,8,13H,7,9H2,(H,26,27,28)/t13-,17+/m0/s1
InChIKeyDNYYMDXMAYLSPY-SUMWQHHRSA-N
XLogP4.29
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.22
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The IUPAC name of N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 86732191) is N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.
What is the SMILES notation for N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The canonical SMILES for N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is O=C(NC1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1)c1ccccc1.
What is the InChIKey of N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is DNYYMDXMAYLSPY-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H13BrF5N3O2/c19-11-6-12(14(21)25-8-11)17(9-20)7-13(18(22,23)24)29-16(27-17)26-15(28)10-4-2-1-3-5-10/h1-6,8,13H,7,9H2,(H,26,27,28)/t13-,17+/m0/s1.
What are the key properties of N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 478.22 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 86732191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).