N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide

C25H19F3N6O3 — CID 148732299

About N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide

N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 148732299) has the molecular formula C25H19F3N6O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
• PubChem CID: 148732299
• Molecular Formula: C25H19F3N6O3
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
• SMILES: C=CC(F)(F)Oc1cccc(NC(=O)c2ccc(F)c(Oc3ncccc3-c3ncnc(NC)n3)c2)c1
• InChI: InChI=1S/C25H19F3N6O3/c1-3-25(27,28)37-17-7-4-6-16(13-17)33-22(35)15-9-10-19(26)20(12-15)36-23-18(8-5-11-30-23)21-31-14-32-24(29-2)34-21/h3-14H,1H2,2H3,(H,33,35)(H,29,31,32,34)
• InChIKey: OBFCDAPMIBLXQL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

The IUPAC name of N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (CID 148732299) is N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

The canonical SMILES for N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is C=CC(F)(F)Oc1cccc(NC(=O)c2ccc(F)c(Oc3ncccc3-c3ncnc(NC)n3)c2)c1.

What is the InChIKey of N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

The InChIKey is OBFCDAPMIBLXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3/c1-3-25(27,28)37-17-7-4-6-16(13-17)33-22(35)15-9-10-19(26)20(12-15)36-23-18(8-5-11-30-23)21-31-14-32-24(29-2)34-21/h3-14H,1H2,2H3,(H,33,35)(H,29,31,32,34).

What are the key properties of N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 508.46 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 148732299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).