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

C18H14BrF4N3O2 — CID 86732130

IUPACN-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESC[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C18H14BrF4N3O2/c1-17(12-7-11(19)9-24-14(12)20)8-13(18(21,22)23)28-16(26-17)25-15(27)10-5-3-2-4-6-10/h2-7,9,13H,8H2,1H3,(H,25,26,27)/t13-,17-/m0/s1
InChIKeyWUINGPXFRHCCHG-GUYCJALGSA-N
MW460.23 g/mol
LogP4.34
Rot. Bonds2

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

N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 86732130) has the molecular formula C18H14BrF4N3O2 and a molecular weight of 460.23 g/mol. Its IUPAC name is N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-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-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID86732130
Molecular FormulaC18H14BrF4N3O2
Molecular Weight460.23 g/mol
Exact Mass459.02
IUPAC NameN-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESC[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C18H14BrF4N3O2/c1-17(12-7-11(19)9-24-14(12)20)8-13(18(21,22)23)28-16(26-17)25-15(27)10-5-3-2-4-6-10/h2-7,9,13H,8H2,1H3,(H,25,26,27)/t13-,17-/m0/s1
InChIKeyWUINGPXFRHCCHG-GUYCJALGSA-N
XLogP4.34
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 54.34
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-methyl-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-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 86732130) is N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-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-methyl-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-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is C[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(NC(=O)c2ccccc2)=N1.
What is the InChIKey of N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is WUINGPXFRHCCHG-GUYCJALGSA-N. The full InChI is InChI=1S/C18H14BrF4N3O2/c1-17(12-7-11(19)9-24-14(12)20)8-13(18(21,22)23)28-16(26-17)25-15(27)10-5-3-2-4-6-10/h2-7,9,13H,8H2,1H3,(H,25,26,27)/t13-,17-/m0/s1.
What are the key properties of N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 460.23 g/mol, XLogP of 4.34, 2 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-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 86732130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).