2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

C22H26ClFN6O2 — CID 158922979

IUPAC2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
SMILES[2H]C([2H])([2H])C([2H])(n1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C22H26ClFN6O2/c1-12(2)30-21(32-16-6-7-19(24)18(23)8-16)25-20(28-30)9-17-14-4-5-15(17)11-29(10-14)22-27-26-13(3)31-22/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3/t14-,15+,17?/i1D3,2D3,12D
InChIKeyBAGOMNQIKKSMLB-LJENBYIWSA-N
MW467.98 g/mol
LogP4.84
Rot. Bonds8

About 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 158922979) has the molecular formula C22H26ClFN6O2 and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID158922979
Molecular FormulaC22H26ClFN6O2
Molecular Weight467.98 g/mol
Exact Mass467.22
IUPAC Name2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
SMILES[2H]C([2H])([2H])C([2H])(n1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C22H26ClFN6O2/c1-12(2)30-21(32-16-6-7-19(24)18(23)8-16)25-20(28-30)9-17-14-4-5-15(17)11-29(10-14)22-27-26-13(3)31-22/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3/t14-,15+,17?/i1D3,2D3,12D
InChIKeyBAGOMNQIKKSMLB-LJENBYIWSA-N
XLogP4.84
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
CID 158809420
3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 158868928
2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
CID 158424068
2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 68654116
3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 161340937
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
(3S,4R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidine-3,4-diol
CID 130621915
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674253
(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 163619394
N-[5-[3-chloro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 153326803
4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
CID 159119398
N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 53166999

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (CID 158922979) is 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is [2H]C([2H])([2H])C([2H])(n1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1)C([2H])([2H])[2H].
What is the InChIKey of 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is BAGOMNQIKKSMLB-LJENBYIWSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-12(2)30-21(32-16-6-7-19(24)18(23)8-16)25-20(28-30)9-17-14-4-5-15(17)11-29(10-14)22-27-26-13(3)31-22/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3/t14-,15+,17?/i1D3,2D3,12D.
What are the key properties of 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 467.98 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 158922979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).