copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate

C27H29CuF3N2O4 — CID 139170909

IUPACcopper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
SMILESCC(=O)[O-].CC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2[O-])c1O.[Cu+2]
InChIInChI=1S/C25H27F3N2O2.C2H4O2.Cu/c1-24(2,3)20-11-6-8-17(22(20)31)14-30(16-19-10-4-5-13-29-19)15-18-9-7-12-21(23(18)32)25(26,27)28;1-2(3)4;/h4-13,31-32H,14-16H2,1-3H3;1H3,(H,3,4);/q;;+2/p-2
InChIKeyYSLLTAZMLLJUNK-UHFFFAOYSA-L
MW566.08 g/mol
LogP4.13
Rot. Bonds6

About copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate

copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate (PubChem CID 139170909) has the molecular formula C27H29CuF3N2O4 and a molecular weight of 566.08 g/mol. Its IUPAC name is copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate.

Molecular Properties

Compound Namecopper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
PubChem CID139170909
Molecular FormulaC27H29CuF3N2O4
Molecular Weight566.08 g/mol
Exact Mass565.14
IUPAC Namecopper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
SMILESCC(=O)[O-].CC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2[O-])c1O.[Cu+2]
InChIInChI=1S/C25H27F3N2O2.C2H4O2.Cu/c1-24(2,3)20-11-6-8-17(22(20)31)14-30(16-19-10-4-5-13-29-19)15-18-9-7-12-21(23(18)32)25(26,27)28;1-2(3)4;/h4-13,31-32H,14-16H2,1-3H3;1H3,(H,3,4);/q;;+2/p-2
InChIKeyYSLLTAZMLLJUNK-UHFFFAOYSA-L
XLogP4.13
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate with MolForge

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Related Compounds

2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
CID 91505249
Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
2-({1-[3-(Trifluoromethyl)phenyl]-1H,2H,3H,4H,5H-pyrrolo[1,2-A][1,4]diazepin-2-YL}methyl)phenol
CID 46036913
2-[(E)-indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl]phenol;2,2,2-trifluoroacetate
CID 15395554
2-(Indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate
CID 68831923
4-(Tert-butyl)-2-((4-methylpiperazin-1-yl)methyl)-6-(6-(trifluoromethyl)pyridin-3-yl)phenol dihydrochloride
CID 86718579
4-Tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]phenol
CID 86718580
4-(Tert-butyl)-2-(piperidin-1-ylmethyl)-6-(6-(trifluoromethyl)pyridin-3-yl)phenol hydrochloride
CID 86718582
4-Tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)pyridin-3-yl]phenol
CID 86718583
4-(Tert-butyl)-2-(pyrrolidin-1-ylmethyl)-6-(6-(trifluoromethyl)pyridin-3-yl)phenol hydrochloride
CID 86718584
4-Tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)pyridin-3-yl]phenol
CID 86718585
1-(4-(5-(Tert-butyl)-2-hydroxy-3-(6-(trifluoromethyl)pyridin-3-yl)benzyl)piperazin-1-yl)ethanone hydrochloride
CID 86718586

Frequently Asked Questions

What is the IUPAC name of copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate?
The IUPAC name of copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate (CID 139170909) is copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate.
What is the SMILES notation for copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate?
The canonical SMILES for copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate is CC(=O)[O-].CC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(F)(F)F)c2[O-])c1O.[Cu+2].
What is the InChIKey of copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate?
The InChIKey is YSLLTAZMLLJUNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27F3N2O2.C2H4O2.Cu/c1-24(2,3)20-11-6-8-17(22(20)31)14-30(16-19-10-4-5-13-29-19)15-18-9-7-12-21(23(18)32)25(26,27)28;1-2(3)4;/h4-13,31-32H,14-16H2,1-3H3;1H3,(H,3,4);/q;;+2/p-2.
What are the key properties of copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate?
copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate has a molecular weight of 566.08 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate is sourced from PubChem (CID 139170909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).