6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H24F3N5O2 — CID 16605828

IUPAC6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(CCC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc(OC)c1
InChIInChI=1S/C21H24F3N5O2/c1-30-16-11-15(12-17(13-16)31-2)4-3-14-7-9-28(10-8-14)19-6-5-18-25-26-20(21(22,23)24)29(18)27-19/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyGEIOFEXREDSSNW-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.01
Rot. Bonds6

About 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 16605828) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID16605828
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(CCC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc(OC)c1
InChIInChI=1S/C21H24F3N5O2/c1-30-16-11-15(12-17(13-16)31-2)4-3-14-7-9-28(10-8-14)19-6-5-18-25-26-20(21(22,23)24)29(18)27-19/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyGEIOFEXREDSSNW-UHFFFAOYSA-N
XLogP4.01
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 16605828) is 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(CCC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc(OC)c1.
What is the InChIKey of 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GEIOFEXREDSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-30-16-11-15(12-17(13-16)31-2)4-3-14-7-9-28(10-8-14)19-6-5-18-25-26-20(21(22,23)24)29(18)27-19/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 435.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 16605828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).