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

C27H30F3N5O6 — CID 142682909

IUPAC2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H30F3N5O6/c1-26(2,22(36)37)41-21-9-7-20(8-10-21)39-15-16-40-25-33-23(32-24(34-25)35-11-13-38-14-12-35)31-17-18-3-5-19(6-4-18)27(28,29)30/h3-10H,11-17H2,1-2H3,(H,36,37)(H,31,32,33,34)
InChIKeyRBQCUFNJYYDXPV-UHFFFAOYSA-N
MW577.56 g/mol
LogP4.04
Rot. Bonds12

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

2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682909) has the molecular formula C27H30F3N5O6 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
PubChem CID142682909
Molecular FormulaC27H30F3N5O6
Molecular Weight577.56 g/mol
Exact Mass577.21
IUPAC Name2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H30F3N5O6/c1-26(2,22(36)37)41-21-9-7-20(8-10-21)39-15-16-40-25-33-23(32-24(34-25)35-11-13-38-14-12-35)31-17-18-3-5-19(6-4-18)27(28,29)30/h3-10H,11-17H2,1-2H3,(H,36,37)(H,31,32,33,34)
InChIKeyRBQCUFNJYYDXPV-UHFFFAOYSA-N
XLogP4.04
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 54.04
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-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[4-morpholin-4-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-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682909) is 2-methyl-2-[4-[2-[[4-morpholin-4-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-morpholin-4-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-morpholin-4-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(N3CCOCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?
The InChIKey is RBQCUFNJYYDXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O6/c1-26(2,22(36)37)41-21-9-7-20(8-10-21)39-15-16-40-25-33-23(32-24(34-25)35-11-13-38-14-12-35)31-17-18-3-5-19(6-4-18)27(28,29)30/h3-10H,11-17H2,1-2H3,(H,36,37)(H,31,32,33,34).
What are the key properties of 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 577.56 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).