2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

C28H33F3N6O4 — CID 25177807

IUPAC2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H33F3N6O4/c1-3-20(24(38)39)18-19-4-10-23(11-5-19)41-17-12-36(2)26-33-25(34-27(35-26)37-13-15-40-16-14-37)32-22-8-6-21(7-9-22)28(29,30)31/h4-11,20H,3,12-18H2,1-2H3,(H,38,39)(H,32,33,34,35)
InChIKeyXMKYQLLERNVWLJ-UHFFFAOYSA-N
MW574.60 g/mol
LogP4.64
Rot. Bonds12

About 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25177807) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25177807
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H33F3N6O4/c1-3-20(24(38)39)18-19-4-10-23(11-5-19)41-17-12-36(2)26-33-25(34-27(35-26)37-13-15-40-16-14-37)32-22-8-6-21(7-9-22)28(29,30)31/h4-11,20H,3,12-18H2,1-2H3,(H,38,39)(H,32,33,34,35)
InChIKeyXMKYQLLERNVWLJ-UHFFFAOYSA-N
XLogP4.64
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (CID 25177807) is 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is XMKYQLLERNVWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4/c1-3-20(24(38)39)18-19-4-10-23(11-5-19)41-17-12-36(2)26-33-25(34-27(35-26)37-13-15-40-16-14-37)32-22-8-6-21(7-9-22)28(29,30)31/h4-11,20H,3,12-18H2,1-2H3,(H,38,39)(H,32,33,34,35).
What are the key properties of 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 574.60 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[methyl-[4-morpholin-4-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25177807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).