3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole

C21H19F3N6O2 — CID 133345649

IUPAC3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(N3CCCC(c4nnc5ccc(C(F)(F)F)cn45)C3)n2)c1
InChIInChI=1S/C21H19F3N6O2/c1-31-16-6-2-4-13(10-16)18-25-20(32-28-18)29-9-3-5-14(11-29)19-27-26-17-8-7-15(12-30(17)19)21(22,23)24/h2,4,6-8,10,12,14H,3,5,9,11H2,1H3
InChIKeyLXSQACCQPNYVNU-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.19
Rot. Bonds4

About 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole

3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 133345649) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID133345649
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(N3CCCC(c4nnc5ccc(C(F)(F)F)cn45)C3)n2)c1
InChIInChI=1S/C21H19F3N6O2/c1-31-16-6-2-4-13(10-16)18-25-20(32-28-18)29-9-3-5-14(11-29)19-27-26-17-8-7-15(12-30(17)19)21(22,23)24/h2,4,6-8,10,12,14H,3,5,9,11H2,1H3
InChIKeyLXSQACCQPNYVNU-UHFFFAOYSA-N
XLogP4.19
TPSA81.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-methoxyphenyl)-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 133446278
3-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 133481667
3-phenyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-1,2,4-oxadiazole
CID 42955986
methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate
CID 133326662
3-(4-methylphenyl)-5-[[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78828548
4-[[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methyl]morpholine
CID 133322362
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
3-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 133345646
5-[(3S)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 1454479
6-methyl-4-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 133408124
3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55456964

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole (CID 133345649) is 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole is COc1cccc(-c2noc(N3CCCC(c4nnc5ccc(C(F)(F)F)cn45)C3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is LXSQACCQPNYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-31-16-6-2-4-13(10-16)18-25-20(32-28-18)29-9-3-5-14(11-29)19-27-26-17-8-7-15(12-30(17)19)21(22,23)24/h2,4,6-8,10,12,14H,3,5,9,11H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole?
3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 444.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 133345649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).