tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate

C20H23F6N3O5 — CID 87318776

About tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate

tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate (PubChem CID 87318776) has the molecular formula C20H23F6N3O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate
• PubChem CID: 87318776
• Molecular Formula: C20H23F6N3O5
• Molecular Weight: 499.41 g/mol
• Exact Mass: 499.15
• IUPAC Name: tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=NC(C)(c2cc(NC(=O)C(C)(O)C(F)(F)F)ccc2F)C(F)(F)CO1
• InChI: InChI=1S/C20H23F6N3O5/c1-16(2,3)34-15(31)28-14-29-17(4,19(22,23)9-33-14)11-8-10(6-7-12(11)21)27-13(30)18(5,32)20(24,25)26/h6-8,32H,9H2,1-5H3,(H,27,30)(H,28,29,31)
• InChIKey: DYVPECONDGSDKM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.41
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate (CID 87318776) is tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(C)(c2cc(NC(=O)C(C)(O)C(F)(F)F)ccc2F)C(F)(F)CO1.

What is the InChIKey of tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate?

The InChIKey is DYVPECONDGSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N3O5/c1-16(2,3)34-15(31)28-14-29-17(4,19(22,23)9-33-14)11-8-10(6-7-12(11)21)27-13(30)18(5,32)20(24,25)26/h6-8,32H,9H2,1-5H3,(H,27,30)(H,28,29,31).

What are the key properties of tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate?

tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate has a molecular weight of 499.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 87318776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).