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

C27H29F3N4O5 — CID 142682897

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

2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682897) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-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)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682897
• Molecular Formula: C27H29F3N4O5
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1ccc(OCCOc2nc(-c3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C27H29F3N4O5/c1-26(2,23(35)36)39-21-12-10-20(11-13-21)37-16-17-38-25-32-22(18-6-8-19(9-7-18)27(28,29)30)31-24(33-25)34-14-4-3-5-15-34/h6-13H,3-5,14-17H2,1-2H3,(H,35,36)
• InChIKey: IBGUBEKSHVAIEZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 106.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)phenyl]-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)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682897) is 2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-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)phenyl]-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)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCOc2nc(-c3ccc(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)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The InChIKey is IBGUBEKSHVAIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c1-26(2,23(35)36)39-21-12-10-20(11-13-21)37-16-17-38-25-32-22(18-6-8-19(9-7-18)27(28,29)30)31-24(33-25)34-14-4-3-5-15-34/h6-13H,3-5,14-17H2,1-2H3,(H,35,36).

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

2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 546.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).