2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

C26H28F3N5O5 — CID 142682902

About 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682902) has the molecular formula C26H28F3N5O5 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682902
• Molecular Formula: C26H28F3N5O5
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C26H28F3N5O5/c1-25(2,21(35)36)39-20-11-9-19(10-12-20)37-13-14-38-24-33-22(32-23(34-24)31-18-7-8-18)30-15-16-3-5-17(6-4-16)26(27,28)29/h3-6,9-12,18H,7-8,13-15H2,1-2H3,(H,35,36)(H2,30,31,32,33,34)
• InChIKey: XLLILECENZWFHR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682902) is 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CC3)n2)cc1)C(=O)O.

What is the InChIKey of 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is XLLILECENZWFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5/c1-25(2,21(35)36)39-20-11-9-19(10-12-20)37-13-14-38-24-33-22(32-23(34-24)31-18-7-8-18)30-15-16-3-5-17(6-4-16)26(27,28)29/h3-6,9-12,18H,7-8,13-15H2,1-2H3,(H,35,36)(H2,30,31,32,33,34).

What are the key properties of 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 547.53 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).