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

C20H15ClF4N4O2 — CID 157223801

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

1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 157223801) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 157223801
• Molecular Formula: C20H15ClF4N4O2
• Molecular Weight: 454.81 g/mol
• Exact Mass: 454.08
• IUPAC Name: 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: [C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(C)=N3)n2)c(Cl)c1
• InChI: InChI=1S/C20H15ClF4N4O2/c1-10-29-19(2,8-16(31-10)20(23,24)25)18-14(22)5-4-11(28-18)7-15(30)17-13(21)6-12(26-3)9-27-17/h4-6,9,16H,7-8H2,1-2H3/t16-,19-/m0/s1
• InChIKey: ATHOBOBEMSGXRB-LPHOPBHVSA-N
• XLogP: 5.23
• TPSA: 68.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.81
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone (CID 157223801) is 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone is [C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(C)=N3)n2)c(Cl)c1.

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

The InChIKey is ATHOBOBEMSGXRB-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c1-10-29-19(2,8-16(31-10)20(23,24)25)18-14(22)5-4-11(28-18)7-15(30)17-13(21)6-12(26-3)9-27-17/h4-6,9,16H,7-8H2,1-2H3/t16-,19-/m0/s1.

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

1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 454.81 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 157223801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).