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

C28H32F3N5O6 — CID 142682920

IUPAC2-methyl-2-[4-[3-[[4-morpholin-4-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(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H32F3N5O6/c1-27(2,23(37)38)42-22-10-8-21(9-11-22)40-14-3-15-41-26-34-24(33-25(35-26)36-12-16-39-17-13-36)32-18-19-4-6-20(7-5-19)28(29,30)31/h4-11H,3,12-18H2,1-2H3,(H,37,38)(H,32,33,34,35)
InChIKeyXFDUZJWHNAZVSJ-UHFFFAOYSA-N
MW591.59 g/mol
LogP4.43
Rot. Bonds13

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

2-methyl-2-[4-[3-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (PubChem CID 142682920) has the molecular formula C28H32F3N5O6 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[[4-morpholin-4-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-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
PubChem CID142682920
Molecular FormulaC28H32F3N5O6
Molecular Weight591.59 g/mol
Exact Mass591.23
IUPAC Name2-methyl-2-[4-[3-[[4-morpholin-4-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(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H32F3N5O6/c1-27(2,23(37)38)42-22-10-8-21(9-11-22)40-14-3-15-41-26-34-24(33-25(35-26)36-12-16-39-17-13-36)32-18-19-4-6-20(7-5-19)28(29,30)31/h4-11H,3,12-18H2,1-2H3,(H,37,38)(H,32,33,34,35)
InChIKeyXFDUZJWHNAZVSJ-UHFFFAOYSA-N
XLogP4.43
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.43
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-morpholin-4-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-morpholin-4-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-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (CID 142682920) is 2-methyl-2-[4-[3-[[4-morpholin-4-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-morpholin-4-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-morpholin-4-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(N3CCOCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The InChIKey is XFDUZJWHNAZVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O6/c1-27(2,23(37)38)42-22-10-8-21(9-11-22)40-14-3-15-41-26-34-24(33-25(35-26)36-12-16-39-17-13-36)32-18-19-4-6-20(7-5-19)28(29,30)31/h4-11H,3,12-18H2,1-2H3,(H,37,38)(H,32,33,34,35).
What are the key properties of 2-methyl-2-[4-[3-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid has a molecular weight of 591.59 g/mol, XLogP of 4.43, 13 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-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).