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

C33H35F3N6O5 — CID 142682893

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

2-methyl-2-[4-[2-[[4-(4-phenylpiperazin-2-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682893) has the molecular formula C33H35F3N6O5 and a molecular weight of 652.67 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(4-phenylpiperazin-2-yl)-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-(4-phenylpiperazin-2-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
• PubChem CID: 142682893
• Molecular Formula: C33H35F3N6O5
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.26
• IUPAC Name: 2-methyl-2-[4-[2-[[4-(4-phenylpiperazin-2-yl)-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(C3CN(c4ccccc4)CCN3)n2)cc1)C(=O)O
• InChI: InChI=1S/C33H35F3N6O5/c1-32(2,29(43)44)47-26-14-12-25(13-15-26)45-18-19-46-31-40-28(27-21-42(17-16-37-27)24-6-4-3-5-7-24)39-30(41-31)38-20-22-8-10-23(11-9-22)33(34,35)36/h3-15,27,37H,16-21H2,1-2H3,(H,43,44)(H,38,39,40,41)
• InChIKey: IEMXYDFVZLNJMR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 130.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	5.35
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-(4-phenylpiperazin-2-yl)-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-(4-phenylpiperazin-2-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682893) is 2-methyl-2-[4-[2-[[4-(4-phenylpiperazin-2-yl)-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-(4-phenylpiperazin-2-yl)-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-(4-phenylpiperazin-2-yl)-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(C3CN(c4ccccc4)CCN3)n2)cc1)C(=O)O.

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

The InChIKey is IEMXYDFVZLNJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O5/c1-32(2,29(43)44)47-26-14-12-25(13-15-26)45-18-19-46-31-40-28(27-21-42(17-16-37-27)24-6-4-3-5-7-24)39-30(41-31)38-20-22-8-10-23(11-9-22)33(34,35)36/h3-15,27,37H,16-21H2,1-2H3,(H,43,44)(H,38,39,40,41).

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

2-methyl-2-[4-[2-[[4-(4-phenylpiperazin-2-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 652.67 g/mol, XLogP of 5.35, 13 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-(4-phenylpiperazin-2-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).