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

C29H34F3N5O5 — CID 142682908

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

2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (PubChem CID 142682908) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
• PubChem CID: 142682908
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C29H34F3N5O5/c1-28(2,24(38)39)42-23-13-11-22(12-14-23)40-17-6-18-41-27-35-25(34-26(36-27)37-15-4-3-5-16-37)33-19-20-7-9-21(10-8-20)29(30,31)32/h7-14H,3-6,15-19H2,1-2H3,(H,38,39)(H,33,34,35,36)
• InChIKey: AJFOTUSOVBMTHC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.58
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-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (CID 142682908) is 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O.

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

The InChIKey is AJFOTUSOVBMTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-28(2,24(38)39)42-23-13-11-22(12-14-23)40-17-6-18-41-27-35-25(34-26(36-27)37-15-4-3-5-16-37)33-19-20-7-9-21(10-8-20)29(30,31)32/h7-14H,3-6,15-19H2,1-2H3,(H,38,39)(H,33,34,35,36).

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

2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid has a molecular weight of 589.62 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).