methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate

C24H23F3N4O3 — CID 176562156

IUPACmethyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2CCCN(c3cc(-c4ccccc4O)nnc3N)C2)cc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O3/c1-34-23(33)16-9-8-14(11-18(16)24(25,26)27)15-5-4-10-31(13-15)20-12-19(29-30-22(20)28)17-6-2-3-7-21(17)32/h2-3,6-9,11-12,15,32H,4-5,10,13H2,1H3,(H2,28,30)
InChIKeyWVIRLSXRSZEOAO-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.62
Rot. Bonds4

About methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate

methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate (PubChem CID 176562156) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
PubChem CID176562156
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Namemethyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2CCCN(c3cc(-c4ccccc4O)nnc3N)C2)cc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O3/c1-34-23(33)16-9-8-14(11-18(16)24(25,26)27)15-5-4-10-31(13-15)20-12-19(29-30-22(20)28)17-6-2-3-7-21(17)32/h2-3,6-9,11-12,15,32H,4-5,10,13H2,1H3,(H2,28,30)
InChIKeyWVIRLSXRSZEOAO-UHFFFAOYSA-N
XLogP4.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate (CID 176562156) is methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(C2CCCN(c3cc(-c4ccccc4O)nnc3N)C2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is WVIRLSXRSZEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-34-23(33)16-9-8-14(11-18(16)24(25,26)27)15-5-4-10-31(13-15)20-12-19(29-30-22(20)28)17-6-2-3-7-21(17)32/h2-3,6-9,11-12,15,32H,4-5,10,13H2,1H3,(H2,28,30).
What are the key properties of methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 472.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 176562156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).