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

C34H36F3N5O5 — CID 142682881

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

2-[4-[2-[[4-(4-benzylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682881) has the molecular formula C34H36F3N5O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is 2-[4-[2-[[4-(4-benzylpiperidin-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-benzylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682881
• Molecular Formula: C34H36F3N5O5
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.27
• IUPAC Name: 2-[4-[2-[[4-(4-benzylpiperidin-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(Cc4ccccc4)CC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C34H36F3N5O5/c1-33(2,29(43)44)47-28-14-12-27(13-15-28)45-20-21-46-32-40-30(38-26-10-8-25(9-11-26)34(35,36)37)39-31(41-32)42-18-16-24(17-19-42)22-23-6-4-3-5-7-23/h3-15,24H,16-22H2,1-2H3,(H,43,44)(H,38,39,40,41)
• InChIKey: UJHFKUQFQFYRQH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
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-(4-benzylpiperidin-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-benzylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682881) is 2-[4-[2-[[4-(4-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-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(Cc4ccccc4)CC3)n2)cc1)C(=O)O.

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

The InChIKey is UJHFKUQFQFYRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O5/c1-33(2,29(43)44)47-28-14-12-27(13-15-28)45-20-21-46-32-40-30(38-26-10-8-25(9-11-26)34(35,36)37)39-31(41-32)42-18-16-24(17-19-42)22-23-6-4-3-5-7-23/h3-15,24H,16-22H2,1-2H3,(H,43,44)(H,38,39,40,41).

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

2-[4-[2-[[4-(4-benzylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 651.69 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(4-benzylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).