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

C29H34F3N5O5 — CID 142682884

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

2-[4-[2-[[4-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682884) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-[4-[2-[[4-(3,5-dimethylpiperidin-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-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682884
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-[4-[2-[[4-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC1CC(C)CN(c2nc(Nc3ccc(C(F)(F)F)cc3)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)C1
• InChI: InChI=1S/C29H34F3N5O5/c1-18-15-19(2)17-37(16-18)26-34-25(33-21-7-5-20(6-8-21)29(30,31)32)35-27(36-26)41-14-13-40-22-9-11-23(12-10-22)42-28(3,4)24(38)39/h5-12,18-19H,13-17H2,1-4H3,(H,38,39)(H,33,34,35,36)
• InChIKey: GVSCEOXUDHEMFM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.82
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-(3,5-dimethylpiperidin-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-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682884) is 2-[4-[2-[[4-(3,5-dimethylpiperidin-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-(3,5-dimethylpiperidin-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-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC1CC(C)CN(c2nc(Nc3ccc(C(F)(F)F)cc3)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)C1.

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

The InChIKey is GVSCEOXUDHEMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-18-15-19(2)17-37(16-18)26-34-25(33-21-7-5-20(6-8-21)29(30,31)32)35-27(36-26)41-14-13-40-22-9-11-23(12-10-22)42-28(3,4)24(38)39/h5-12,18-19H,13-17H2,1-4H3,(H,38,39)(H,33,34,35,36).

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

2-[4-[2-[[4-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 589.62 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(3,5-dimethylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).