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

C22H21F3N6O — CID 78828548

IUPAC3-(4-methylphenyl)-5-[[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCCC(c4nnc5ccc(C(F)(F)F)cn45)C3)n2)cc1
InChIInChI=1S/C22H21F3N6O/c1-14-4-6-15(7-5-14)20-26-19(32-29-20)13-30-10-2-3-16(11-30)21-28-27-18-9-8-17(12-31(18)21)22(23,24)25/h4-9,12,16H,2-3,10-11,13H2,1H3
InChIKeyZZRAZRZTPYQDRQ-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.49
Rot. Bonds4

About 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

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 (PubChem CID 78828548) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID78828548
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name3-(4-methylphenyl)-5-[[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCCC(c4nnc5ccc(C(F)(F)F)cn45)C3)n2)cc1
InChIInChI=1S/C22H21F3N6O/c1-14-4-6-15(7-5-14)20-26-19(32-29-20)13-30-10-2-3-16(11-30)21-28-27-18-9-8-17(12-31(18)21)22(23,24)25/h4-9,12,16H,2-3,10-11,13H2,1H3
InChIKeyZZRAZRZTPYQDRQ-UHFFFAOYSA-N
XLogP4.49
TPSA72.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 96577271
4-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine
CID 6486002
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
3-(4-methylphenyl)-5-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134236199
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
7-[[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 78829937
5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 96530205
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 43933379
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2noc(CN3CCCC(c4nnc5ccc(C(F)(F)F)cn45)C3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is ZZRAZRZTPYQDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-14-4-6-15(7-5-14)20-26-19(32-29-20)13-30-10-2-3-16(11-30)21-28-27-18-9-8-17(12-31(18)21)22(23,24)25/h4-9,12,16H,2-3,10-11,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 442.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78828548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).