1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid

C17H16F3N3O2 — CID 56770688

IUPAC1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(10-13)14-4-5-15(22-21-14)23-8-6-11(7-9-23)16(24)25/h1-5,10-11H,6-9H2,(H,24,25)
InChIKeyZYCSHAVPGYNBMY-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.46
Rot. Bonds3

About 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid

1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid (PubChem CID 56770688) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid
PubChem CID56770688
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(10-13)14-4-5-15(22-21-14)23-8-6-11(7-9-23)16(24)25/h1-5,10-11H,6-9H2,(H,24,25)
InChIKeyZYCSHAVPGYNBMY-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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Related Compounds

4-(6-Amino-5-methyl-3-phenylpyridazin-1-ium-1-yl)-2-methylbutanoic acid bromide
CID 13735344
3-(4-Methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridazine
CID 71528380
1-{6-[3-(Trifluoromethyl)phenyl]-3-pyridazinyl}-4-piperidinol
CID 13362210
1-[6-(3-Methylphenyl)-3-pyridazinyl]-4-piperidinol
CID 13573475
1-(6-Methylpyridazin-3-yl)piperidine-4-carboxylic acid
CID 24252646
(1-(6-(4-Fluorophenyl)pyridazin-3-yl)piperidin-4-yl)(pyrrolidin-1-yl)methanone
CID 51691183
3-(3-Fluorophenyl)-6-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyridazine
CID 53004896
[(3S)-1-[6-phenyl-4-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-3-yl]methanol
CID 164635624
5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 67162579
2-[1-(6-Methylpyridazin-3-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69013759
4-[5-(4-Fluorophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
CID 69046617
4-[6-[3-(Trifluoromethyl)phenyl]pyridazin-3-yl]piperazine-1-carboxylic acid
CID 69366514

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid (CID 56770688) is 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is ZYCSHAVPGYNBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(10-13)14-4-5-15(22-21-14)23-8-6-11(7-9-23)16(24)25/h1-5,10-11H,6-9H2,(H,24,25).
What are the key properties of 1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
1-[6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 56770688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).