3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine

C17H18F3N3O3S — CID 90559746

IUPAC3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C17H18F3N3O3S/c1-12-5-6-16(22-21-12)26-14-7-9-23(10-8-14)27(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-6,11,14H,7-10H2,1H3
InChIKeyJDHUWAQODJIEEW-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.04
Rot. Bonds4

About 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine

3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine (PubChem CID 90559746) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine.

Molecular Properties

Compound Name3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
PubChem CID90559746
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C17H18F3N3O3S/c1-12-5-6-16(22-21-12)26-14-7-9-23(10-8-14)27(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-6,11,14H,7-10H2,1H3
InChIKeyJDHUWAQODJIEEW-UHFFFAOYSA-N
XLogP3.04
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629708
3-methyl-6-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638978
3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine
CID 90559750
2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122261104
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-methylpyridazine
CID 91627439
3-methyl-6-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638915
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100630089
3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine
CID 90559757
3-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyridazine
CID 90638929

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine?
The IUPAC name of 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine (CID 90559746) is 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine.
What is the SMILES notation for 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine?
The canonical SMILES for 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine is Cc1ccc(OC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine?
The InChIKey is JDHUWAQODJIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-12-5-6-16(22-21-12)26-14-7-9-23(10-8-14)27(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine?
3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine has a molecular weight of 401.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine is sourced from PubChem (CID 90559746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).