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

C26H30F3N5O5 — CID 142682955

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

2-methyl-2-[4-[2-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682955) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(propan-2-ylamino)-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-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682955
• Molecular Formula: C26H30F3N5O5
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-methyl-2-[4-[2-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• SMILES: CC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
• InChI: InChI=1S/C26H30F3N5O5/c1-16(2)31-23-32-22(30-15-17-5-7-18(8-6-17)26(27,28)29)33-24(34-23)38-14-13-37-19-9-11-20(12-10-19)39-25(3,4)21(35)36/h5-12,16H,13-15H2,1-4H3,(H,35,36)(H2,30,31,32,33,34)
• InChIKey: BEUBRABFVZHGTL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
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-(propan-2-ylamino)-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-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682955) is 2-methyl-2-[4-[2-[[4-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

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

The InChIKey is BEUBRABFVZHGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c1-16(2)31-23-32-22(30-15-17-5-7-18(8-6-17)26(27,28)29)33-24(34-23)38-14-13-37-19-9-11-20(12-10-19)39-25(3,4)21(35)36/h5-12,16H,13-15H2,1-4H3,(H,35,36)(H2,30,31,32,33,34).

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

2-methyl-2-[4-[2-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 549.55 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).