2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide

C21H20F4N6O3 — CID 127053838

About 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide

2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 127053838) has the molecular formula C21H20F4N6O3 and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 127053838
• Molecular Formula: C21H20F4N6O3
• Molecular Weight: 480.42 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)ccc1F
• InChI: InChI=1S/C21H20F4N6O3/c1-26-18(32)16-11-13(3-8-17(16)22)30-20-29-12-28-19(31-20)27-9-2-10-33-14-4-6-15(7-5-14)34-21(23,24)25/h3-8,11-12H,2,9-10H2,1H3,(H,26,32)(H2,27,28,29,30,31)
• InChIKey: SWLLHMGAVJQGKA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 127053838) is 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)ccc1F.

What is the InChIKey of 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is SWLLHMGAVJQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O3/c1-26-18(32)16-11-13(3-8-17(16)22)30-20-29-12-28-19(31-20)27-9-2-10-33-14-4-6-15(7-5-14)34-21(23,24)25/h3-8,11-12H,2,9-10H2,1H3,(H,26,32)(H2,27,28,29,30,31).

What are the key properties of 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?

2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 480.42 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-methyl-5-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 127053838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).