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

C25H28F3N5O5 — CID 142682930

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

2-[4-[2-[[4-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682930) has the molecular formula C25H28F3N5O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[4-[2-[[4-(ethylamino)-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-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682930
• Molecular Formula: C25H28F3N5O5
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[4-[2-[[4-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CCNc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H28F3N5O5/c1-4-29-21-31-22(30-15-16-5-7-17(8-6-16)25(26,27)28)33-23(32-21)37-14-13-36-18-9-11-19(12-10-18)38-24(2,3)20(34)35/h5-12H,4,13-15H2,1-3H3,(H,34,35)(H2,29,30,31,32,33)
• InChIKey: YALFADOLHSGTRN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.63
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-(ethylamino)-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-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682930) is 2-[4-[2-[[4-(ethylamino)-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-(ethylamino)-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-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CCNc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

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

The InChIKey is YALFADOLHSGTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O5/c1-4-29-21-31-22(30-15-16-5-7-17(8-6-16)25(26,27)28)33-23(32-21)37-14-13-36-18-9-11-19(12-10-18)38-24(2,3)20(34)35/h5-12H,4,13-15H2,1-3H3,(H,34,35)(H2,29,30,31,32,33).

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

2-[4-[2-[[4-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 535.52 g/mol, XLogP of 4.63, 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-(ethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).