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

C27H30F3N5O6 — CID 142682894

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

2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682894) has the molecular formula C27H30F3N5O6 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682894
• Molecular Formula: C27H30F3N5O6
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCC(O)CC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C27H30F3N5O6/c1-26(2,22(37)38)41-21-9-7-20(8-10-21)39-15-16-40-25-33-23(31-18-5-3-17(4-6-18)27(28,29)30)32-24(34-25)35-13-11-19(36)12-14-35/h3-10,19,36H,11-16H2,1-2H3,(H,37,38)(H,31,32,33,34)
• InChIKey: SGHXVMWRKQVQEV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 139.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682894) is 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCC(O)CC3)n2)cc1)C(=O)O.

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

The InChIKey is SGHXVMWRKQVQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O6/c1-26(2,22(37)38)41-21-9-7-20(8-10-21)39-15-16-40-25-33-23(31-18-5-3-17(4-6-18)27(28,29)30)32-24(34-25)35-13-11-19(36)12-14-35/h3-10,19,36H,11-16H2,1-2H3,(H,37,38)(H,31,32,33,34).

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

2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 577.56 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).