2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid

C26H28F3N5O6 — CID 142682892

About 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid

2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682892) has the molecular formula C26H28F3N5O6 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682892
• Molecular Formula: C26H28F3N5O6
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.20
• IUPAC Name: 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C26H28F3N5O6/c1-25(2,21(35)36)40-20-9-7-19(8-10-20)38-15-16-39-24-32-22(31-23(33-24)34-11-13-37-14-12-34)30-18-5-3-17(4-6-18)26(27,28)29/h3-10H,11-16H2,1-2H3,(H,35,36)(H,30,31,32,33)
• InChIKey: RPIQAUXIGLWWLX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 128.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682892) is 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O.

What is the InChIKey of 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The InChIKey is RPIQAUXIGLWWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O6/c1-25(2,21(35)36)40-20-9-7-19(8-10-20)38-15-16-39-24-32-22(31-23(33-24)34-11-13-37-14-12-34)30-18-5-3-17(4-6-18)26(27,28)29/h3-10H,11-16H2,1-2H3,(H,35,36)(H,30,31,32,33).

What are the key properties of 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 563.53 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).