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

C29H34F3N5O5 — CID 142682925

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

2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682925) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682925
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC1CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)CC1
• InChI: InChI=1S/C29H34F3N5O5/c1-19-12-14-37(15-13-19)26-34-25(33-18-20-4-6-21(7-5-20)29(30,31)32)35-27(36-26)41-17-16-40-22-8-10-23(11-9-22)42-28(2,3)24(38)39/h4-11,19H,12-18H2,1-3H3,(H,38,39)(H,33,34,35,36)
• InChIKey: MSMUYLGCYUMBJV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.44
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-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682925) is 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC1CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)CC1.

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

The InChIKey is MSMUYLGCYUMBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-19-12-14-37(15-13-19)26-34-25(33-18-20-4-6-21(7-5-20)29(30,31)32)35-27(36-26)41-17-16-40-22-8-10-23(11-9-22)42-28(2,3)24(38)39/h4-11,19H,12-18H2,1-3H3,(H,38,39)(H,33,34,35,36).

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

2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 589.62 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).