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

C24H24F5N3O4 — CID 86732249

IUPAC3-[(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
SMILESCOC[C@H](C)NC(=O)c1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c3ccccc3)=N2)c1
InChIInChI=1S/C24H24F5N3O4/c1-14(12-35-2)30-21(34)16-8-9-18(26)17(10-16)23(13-25)11-19(24(27,28)29)36-22(32-23)31-20(33)15-6-4-3-5-7-15/h3-10,14,19H,11-13H2,1-2H3,(H,30,34)(H,31,32,33)/t14-,19-,23+/m0/s1
InChIKeyHJYPDDIYGMBXKV-FKHUDQKESA-N
MW513.46 g/mol
LogP3.89
Rot. Bonds7

About 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

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 (PubChem CID 86732249) has the molecular formula C24H24F5N3O4 and a molecular weight of 513.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID86732249
Molecular FormulaC24H24F5N3O4
Molecular Weight513.46 g/mol
Exact Mass513.17
IUPAC Name3-[(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
SMILESCOC[C@H](C)NC(=O)c1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c3ccccc3)=N2)c1
InChIInChI=1S/C24H24F5N3O4/c1-14(12-35-2)30-21(34)16-8-9-18(26)17(10-16)23(13-25)11-19(24(27,28)29)36-22(32-23)31-20(33)15-6-4-3-5-7-15/h3-10,14,19H,11-13H2,1-2H3,(H,30,34)(H,31,32,33)/t14-,19-,23+/m0/s1
InChIKeyHJYPDDIYGMBXKV-FKHUDQKESA-N
XLogP3.89
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](C)NC(=O)c1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c3ccccc3)=N2)c1.
What is the InChIKey of 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?
The InChIKey is HJYPDDIYGMBXKV-FKHUDQKESA-N. The full InChI is InChI=1S/C24H24F5N3O4/c1-14(12-35-2)30-21(34)16-8-9-18(26)17(10-16)23(13-25)11-19(24(27,28)29)36-22(32-23)31-20(33)15-6-4-3-5-7-15/h3-10,14,19H,11-13H2,1-2H3,(H,30,34)(H,31,32,33)/t14-,19-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86732249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).