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

C27H30F3N5O5 — CID 142682889

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

2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682889) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-piperidin-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-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682889
• Molecular Formula: C27H30F3N5O5
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C27H30F3N5O5/c1-26(2,22(36)37)40-21-12-10-20(11-13-21)38-16-17-39-25-33-23(32-24(34-25)35-14-4-3-5-15-35)31-19-8-6-18(7-9-19)27(28,29)30/h6-13H,3-5,14-17H2,1-2H3,(H,36,37)(H,31,32,33,34)
• InChIKey: PLETXFRQICSLMW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	5.32
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-piperidin-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-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682889) is 2-methyl-2-[4-[2-[[4-piperidin-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-piperidin-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-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O.

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

The InChIKey is PLETXFRQICSLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-26(2,22(36)37)40-21-12-10-20(11-13-21)38-16-17-39-25-33-23(32-24(34-25)35-14-4-3-5-15-35)31-19-8-6-18(7-9-19)27(28,29)30/h6-13H,3-5,14-17H2,1-2H3,(H,36,37)(H,31,32,33,34).

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

2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 561.56 g/mol, XLogP of 5.32, 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-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).