N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide

C20H16F5N5O2 — CID 123752170

About N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 123752170) has the molecular formula C20H16F5N5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 123752170
• Molecular Formula: C20H16F5N5O2
• Molecular Weight: 453.37 g/mol
• Exact Mass: 453.12
• IUPAC Name: N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc(C#N)cn2)cc(C2(CF)CC(C(F)(F)F)OC(N)=N2)c1F
• InChI: InChI=1S/C20H16F5N5O2/c1-10-4-12(29-17(31)14-3-2-11(7-26)8-28-14)5-13(16(10)22)19(9-21)6-15(20(23,24)25)32-18(27)30-19/h2-5,8,15H,6,9H2,1H3,(H2,27,30)(H,29,31)
• InChIKey: KPBLVVYSAUHPAJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 113.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide (CID 123752170) is N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide is Cc1cc(NC(=O)c2ccc(C#N)cn2)cc(C2(CF)CC(C(F)(F)F)OC(N)=N2)c1F.

What is the InChIKey of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide?

The InChIKey is KPBLVVYSAUHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O2/c1-10-4-12(29-17(31)14-3-2-11(7-26)8-28-14)5-13(16(10)22)19(9-21)6-15(20(23,24)25)32-18(27)30-19/h2-5,8,15H,6,9H2,1H3,(H2,27,30)(H,29,31).

What are the key properties of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide?

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 123752170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).