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

C28H32F3N5O5 — CID 142682903

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

2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682903) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-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)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682903
• Molecular Formula: C28H32F3N5O5
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.24
• IUPAC Name: 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)CC1
• InChI: InChI=1S/C28H32F3N5O5/c1-18-12-14-36(15-13-18)25-33-24(32-20-6-4-19(5-7-20)28(29,30)31)34-26(35-25)40-17-16-39-21-8-10-22(11-9-21)41-27(2,3)23(37)38/h4-11,18H,12-17H2,1-3H3,(H,37,38)(H,32,33,34,35)
• InChIKey: KNGUXMVYEKOBBC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	5.57
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)anilino]-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)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682903) is 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-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)anilino]-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)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC1CCN(c2nc(Nc3ccc(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)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The InChIKey is KNGUXMVYEKOBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-18-12-14-36(15-13-18)25-33-24(32-20-6-4-19(5-7-20)28(29,30)31)34-26(35-25)40-17-16-39-21-8-10-22(11-9-21)41-27(2,3)23(37)38/h4-11,18H,12-17H2,1-3H3,(H,37,38)(H,32,33,34,35).

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

2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 575.59 g/mol, XLogP of 5.57, 11 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)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).