3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine

C23H21F3N4O — CID 141209313

IUPAC3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine
SMILESCc1cc(C(F)(F)F)cc(Oc2cccc(C=C3CCN(c4cccnn4)CC3)c2)n1
InChIInChI=1S/C23H21F3N4O/c1-16-12-19(23(24,25)26)15-22(28-16)31-20-5-2-4-18(14-20)13-17-7-10-30(11-8-17)21-6-3-9-27-29-21/h2-6,9,12-15H,7-8,10-11H2,1H3
InChIKeyLRDKTUJJWSPYTH-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.67
Rot. Bonds4

About 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine

3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine (PubChem CID 141209313) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine
PubChem CID141209313
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine
SMILESCc1cc(C(F)(F)F)cc(Oc2cccc(C=C3CCN(c4cccnn4)CC3)c2)n1
InChIInChI=1S/C23H21F3N4O/c1-16-12-19(23(24,25)26)15-22(28-16)31-20-5-2-4-18(14-20)13-17-7-10-30(11-8-17)21-6-3-9-27-29-21/h2-6,9,12-15H,7-8,10-11H2,1H3
InChIKeyLRDKTUJJWSPYTH-UHFFFAOYSA-N
XLogP5.67
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine with MolForge

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Related Compounds

PF 04457845
CID 24771824
6-Fluoro-1-(1-(6-(6-methoxypyridin-3-yl)pyridazin-3-yl)piperidin-4-yl)indoline
CID 76325600
N-pyridazin-3-yl-2-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-7-azaspiro[3.5]nonane-7-carboxamide
CID 46187152
3-(4-Methoxyphenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyridazine
CID 59191618
N-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
CID 71543953
US11485727, Example 3
CID 155770068
US11485727, Example 2.2
CID 155770082
US11485727, Example 2.1
CID 155770084
2-methyl-3-(4-methyl-3-pyridinyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134806839
4-(3-(6-methylpyridin-2-yloxy)benzylidene)-N-(pyridazin-3-yl)piperidine-1-carboxamide
CID 24964062
4-(3-(3-methylpyridin-2-yloxy)benzylidene)-N-(pyridazin-3-yl)piperidine-1-carboxamide
CID 24964424
4-(3-(5-methylpyridin-2-yloxy)benzylidene)-N-(pyridazin-3-yl)piperidine-1-carboxamide
CID 24964426

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine?
The IUPAC name of 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine (CID 141209313) is 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine.
What is the SMILES notation for 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine?
The canonical SMILES for 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine is Cc1cc(C(F)(F)F)cc(Oc2cccc(C=C3CCN(c4cccnn4)CC3)c2)n1.
What is the InChIKey of 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine?
The InChIKey is LRDKTUJJWSPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-16-12-19(23(24,25)26)15-22(28-16)31-20-5-2-4-18(14-20)13-17-7-10-30(11-8-17)21-6-3-9-27-29-21/h2-6,9,12-15H,7-8,10-11H2,1H3.
What are the key properties of 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine?
3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine has a molecular weight of 426.44 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine is sourced from PubChem (CID 141209313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).