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

C34H37F3N6O5 — CID 142682886

IUPAC2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C34H37F3N6O5/c1-33(2,29(44)45)48-28-15-13-27(14-16-28)46-21-6-22-47-32-40-30(38-23-24-9-11-25(12-10-24)34(35,36)37)39-31(41-32)43-19-17-42(18-20-43)26-7-4-3-5-8-26/h3-5,7-16H,6,17-23H2,1-2H3,(H,44,45)(H,38,39,40,41)
InChIKeyLCCZYQRHVZXBFI-UHFFFAOYSA-N
MW666.70 g/mol
LogP5.92
Rot. Bonds14

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

2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (PubChem CID 142682886) has the molecular formula C34H37F3N6O5 and a molecular weight of 666.70 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
PubChem CID142682886
Molecular FormulaC34H37F3N6O5
Molecular Weight666.70 g/mol
Exact Mass666.28
IUPAC Name2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C34H37F3N6O5/c1-33(2,29(44)45)48-28-15-13-27(14-16-28)46-21-6-22-47-32-40-30(38-23-24-9-11-25(12-10-24)34(35,36)37)39-31(41-32)43-19-17-42(18-20-43)26-7-4-3-5-8-26/h3-5,7-16H,6,17-23H2,1-2H3,(H,44,45)(H,38,39,40,41)
InChIKeyLCCZYQRHVZXBFI-UHFFFAOYSA-N
XLogP5.92
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (CID 142682886) is 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The InChIKey is LCCZYQRHVZXBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O5/c1-33(2,29(44)45)48-28-15-13-27(14-16-28)46-21-6-22-47-32-40-30(38-23-24-9-11-25(12-10-24)34(35,36)37)39-31(41-32)43-19-17-42(18-20-43)26-7-4-3-5-8-26/h3-5,7-16H,6,17-23H2,1-2H3,(H,44,45)(H,38,39,40,41).
What are the key properties of 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid has a molecular weight of 666.70 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).