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

C28H28F3N5O5S — CID 142682900

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

2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682900) has the molecular formula C28H28F3N5O5S and a molecular weight of 603.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682900
• Molecular Formula: C28H28F3N5O5S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.18
• IUPAC Name: 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cccs3)n2)cc1)C(=O)O
• InChI: InChI=1S/C28H28F3N5O5S/c1-27(2,23(37)38)41-21-11-9-20(10-12-21)39-13-14-40-26-35-24(34-25(36-26)33-17-22-4-3-15-42-22)32-16-18-5-7-19(8-6-18)28(29,30)31/h3-12,15H,13-14,16-17H2,1-2H3,(H,37,38)(H2,32,33,34,35,36)
• InChIKey: AUUZMSJJKOKROA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682900) is 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cccs3)n2)cc1)C(=O)O.

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

The InChIKey is AUUZMSJJKOKROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5S/c1-27(2,23(37)38)41-21-11-9-20(10-12-21)39-13-14-40-26-35-24(34-25(36-26)33-17-22-4-3-15-42-22)32-16-18-5-7-19(8-6-18)28(29,30)31/h3-12,15H,13-14,16-17H2,1-2H3,(H,37,38)(H2,32,33,34,35,36).

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

2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 603.62 g/mol, XLogP of 5.88, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).