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

C34H33F6N5O6 — CID 142682890

IUPAC2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C34H33F6N5O6/c1-31(2,27(46)47)51-26-12-10-25(11-13-26)49-18-19-50-30-43-28(41-24-8-6-21(7-9-24)33(35,36)37)42-29(44-30)45-16-14-32(48,15-17-45)22-4-3-5-23(20-22)34(38,39)40/h3-13,20,48H,14-19H2,1-2H3,(H,46,47)(H,41,42,43,44)
InChIKeySTYVUNJKHBQCIB-UHFFFAOYSA-N
MW721.66 g/mol
LogP6.84
Rot. Bonds12

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

2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682890) has the molecular formula C34H33F6N5O6 and a molecular weight of 721.66 g/mol. Its IUPAC name is 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682890
Molecular FormulaC34H33F6N5O6
Molecular Weight721.66 g/mol
Exact Mass721.23
IUPAC Name2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C34H33F6N5O6/c1-31(2,27(46)47)51-26-12-10-25(11-13-26)49-18-19-50-30-43-28(41-24-8-6-21(7-9-24)33(35,36)37)42-29(44-30)45-16-14-32(48,15-17-45)22-4-3-5-23(20-22)34(38,39)40/h3-13,20,48H,14-19H2,1-2H3,(H,46,47)(H,41,42,43,44)
InChIKeySTYVUNJKHBQCIB-UHFFFAOYSA-N
XLogP6.84
TPSA139.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682890) is 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is STYVUNJKHBQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6N5O6/c1-31(2,27(46)47)51-26-12-10-25(11-13-26)49-18-19-50-30-43-28(41-24-8-6-21(7-9-24)33(35,36)37)42-29(44-30)45-16-14-32(48,15-17-45)22-4-3-5-23(20-22)34(38,39)40/h3-13,20,48H,14-19H2,1-2H3,(H,46,47)(H,41,42,43,44).
What are the key properties of 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 721.66 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).