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

C30H36F3N5O5 — CID 142682939

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

2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682939) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682939
• Molecular Formula: C30H36F3N5O5
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CCC1CCCCN1c1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
• InChI: InChI=1S/C30H36F3N5O5/c1-4-22-7-5-6-16-38(22)27-35-26(34-19-20-8-10-21(11-9-20)30(31,32)33)36-28(37-27)42-18-17-41-23-12-14-24(15-13-23)43-29(2,3)25(39)40/h8-15,22H,4-7,16-19H2,1-3H3,(H,39,40)(H,34,35,36,37)
• InChIKey: CADHUZRYWWVNMB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	5.97
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-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682939) is 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CCC1CCCCN1c1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

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

The InChIKey is CADHUZRYWWVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O5/c1-4-22-7-5-6-16-38(22)27-35-26(34-19-20-8-10-21(11-9-20)30(31,32)33)36-28(37-27)42-18-17-41-23-12-14-24(15-13-23)43-29(2,3)25(39)40/h8-15,22H,4-7,16-19H2,1-3H3,(H,39,40)(H,34,35,36,37).

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

2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 603.64 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(2-ethylpiperidin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).