6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid

C17H16F3N3O3 — CID 46225426

IUPAC6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-11-7-9-23(10-8-11)15-6-5-13(16(24)25)21-22-15/h1-6,11H,7-10H2,(H,24,25)
InChIKeyMNXDTRVZLJPQQT-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.24
Rot. Bonds4

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

6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 46225426) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid
PubChem CID46225426
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-11-7-9-23(10-8-11)15-6-5-13(16(24)25)21-22-15/h1-6,11H,7-10H2,(H,24,25)
InChIKeyMNXDTRVZLJPQQT-UHFFFAOYSA-N
XLogP3.24
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid (CID 46225426) is 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is MNXDTRVZLJPQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-11-7-9-23(10-8-11)15-6-5-13(16(24)25)21-22-15/h1-6,11H,7-10H2,(H,24,25).
What are the key properties of 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 46225426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).