3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid

C23H20F3N3O3 — CID 57392695

IUPAC3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)18-6-1-2-7-20(18)32-17-10-12-29(13-11-17)21-9-8-19(27-28-21)15-4-3-5-16(14-15)22(30)31/h1-9,14,17H,10-13H2,(H,30,31)
InChIKeyYBNHIXIOLBFOOE-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.91
Rot. Bonds5

About 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid

3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid (PubChem CID 57392695) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid
PubChem CID57392695
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)18-6-1-2-7-20(18)32-17-10-12-29(13-11-17)21-9-8-19(27-28-21)15-4-3-5-16(14-15)22(30)31/h1-9,14,17H,10-13H2,(H,30,31)
InChIKeyYBNHIXIOLBFOOE-UHFFFAOYSA-N
XLogP4.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid (CID 57392695) is 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1.
What is the InChIKey of 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid?
The InChIKey is YBNHIXIOLBFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)18-6-1-2-7-20(18)32-17-10-12-29(13-11-17)21-9-8-19(27-28-21)15-4-3-5-16(14-15)22(30)31/h1-9,14,17H,10-13H2,(H,30,31).
What are the key properties of 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid?
3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid has a molecular weight of 443.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 57392695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).