3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

C20H14F5N3O2 — CID 11122714

About 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 11122714) has the molecular formula C20H14F5N3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
• PubChem CID: 11122714
• Molecular Formula: C20H14F5N3O2
• Molecular Weight: 423.34 g/mol
• Exact Mass: 423.10
• IUPAC Name: 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(F)(F)F)c3)c(F)c(C)c2F)c1
• InChI: InChI=1S/C20H14F5N3O2/c1-10-15(21)18(29-13-6-2-4-11(8-13)17(26)27)28-19(16(10)22)30-14-7-3-5-12(9-14)20(23,24)25/h2-9H,1H3,(H3,26,27)
• InChIKey: SUJUCOWQSJUBAX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 81.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.34
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?

The IUPAC name of 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (CID 11122714) is 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.

What is the SMILES notation for 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?

The canonical SMILES for 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(F)(F)F)c3)c(F)c(C)c2F)c1.

What is the InChIKey of 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?

The InChIKey is SUJUCOWQSJUBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O2/c1-10-15(21)18(29-13-6-2-4-11(8-13)17(26)27)28-19(16(10)22)30-14-7-3-5-12(9-14)20(23,24)25/h2-9H,1H3,(H3,26,27).

What are the key properties of 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?

3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 423.34 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 11122714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).