1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid

C17H16F3N3O2 — CID 56770693

IUPAC1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)C1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-5-1-3-11(9-13)14-6-7-15(22-21-14)23-8-2-4-12(10-23)16(24)25/h1,3,5-7,9,12H,2,4,8,10H2,(H,24,25)
InChIKeyMFFIFXBOBFFGMK-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.46
Rot. Bonds3

About 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid

1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid (PubChem CID 56770693) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid
PubChem CID56770693
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)C1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-5-1-3-11(9-13)14-6-7-15(22-21-14)23-8-2-4-12(10-23)16(24)25/h1,3,5-7,9,12H,2,4,8,10H2,(H,24,25)
InChIKeyMFFIFXBOBFFGMK-UHFFFAOYSA-N
XLogP3.46
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid (CID 56770693) is 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)C1.
What is the InChIKey of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid?
The InChIKey is MFFIFXBOBFFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)13-5-1-3-11(9-13)14-6-7-15(22-21-14)23-8-2-4-12(10-23)16(24)25/h1,3,5-7,9,12H,2,4,8,10H2,(H,24,25).
What are the key properties of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid?
1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid has a molecular weight of 351.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56770693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).