2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

C19H14ClF7N4O2 — CID 157079121

About 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 157079121) has the molecular formula C19H14ClF7N4O2 and a molecular weight of 498.79 g/mol. Its IUPAC name is 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 157079121
• Molecular Formula: C19H14ClF7N4O2
• Molecular Weight: 498.79 g/mol
• Exact Mass: 498.07
• IUPAC Name: 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: C[C@@]1(c2nc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
• InChI: InChI=1S/C19H14ClF7N4O2/c1-17(6-13(19(25,26)27)33-16(28)31-17)15-11(21)3-2-9(30-15)5-12(32)14-10(20)4-8(7-29-14)18(22,23)24/h2-4,7,13H,5-6H2,1H3,(H2,28,31)/t13-,17-/m0/s1
• InChIKey: ADHYGUQGTIEAJG-GUYCJALGSA-N
• XLogP: 4.59
• TPSA: 90.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.79
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 157079121) is 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is C[C@@]1(c2nc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.

What is the InChIKey of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is ADHYGUQGTIEAJG-GUYCJALGSA-N. The full InChI is InChI=1S/C19H14ClF7N4O2/c1-17(6-13(19(25,26)27)33-16(28)31-17)15-11(21)3-2-9(30-15)5-12(32)14-10(20)4-8(7-29-14)18(22,23)24/h2-4,7,13H,5-6H2,1H3,(H2,28,31)/t13-,17-/m0/s1.

What are the key properties of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?

2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 498.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 157079121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).