[7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate

C21H18F3N3O3 — CID 137197146

IUPAC[7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2cc(O)ccc2cc1-c1ccc(C2CCNCC2)nn1)C(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)20(29)30-19-11-14-9-15(28)2-1-13(14)10-16(19)18-4-3-17(26-27-18)12-5-7-25-8-6-12/h1-4,9-12,25,28H,5-8H2
InChIKeyLNUJWWAFHBONFP-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.94
Rot. Bonds3

About [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate

[7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate (PubChem CID 137197146) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate
PubChem CID137197146
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2cc(O)ccc2cc1-c1ccc(C2CCNCC2)nn1)C(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)20(29)30-19-11-14-9-15(28)2-1-13(14)10-16(19)18-4-3-17(26-27-18)12-5-7-25-8-6-12/h1-4,9-12,25,28H,5-8H2
InChIKeyLNUJWWAFHBONFP-UHFFFAOYSA-N
XLogP3.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate (CID 137197146) is [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc2cc(O)ccc2cc1-c1ccc(C2CCNCC2)nn1)C(F)(F)F.
What is the InChIKey of [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LNUJWWAFHBONFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)20(29)30-19-11-14-9-15(28)2-1-13(14)10-16(19)18-4-3-17(26-27-18)12-5-7-25-8-6-12/h1-4,9-12,25,28H,5-8H2.
What are the key properties of [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate?
[7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 417.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-3-(6-piperidin-4-ylpyridazin-3-yl)naphthalen-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137197146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).