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

C22H26ClFN6O2 — CID 158809421

IUPAC2-[(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
SMILESCCCn1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H26ClFN6O2/c1-3-8-30-21(32-16-6-7-19(24)18(23)9-16)25-20(28-30)10-17-14-4-5-15(17)12-29(11-14)22-27-26-13(2)31-22/h6-7,9,14-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17?
InChIKeyXCGZKNHINIOLGI-FKEKPDDDSA-N
MW460.94 g/mol
LogP4.67
Rot. Bonds7

About 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

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 (PubChem CID 158809421) has the molecular formula C22H26ClFN6O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158809421
Molecular FormulaC22H26ClFN6O2
Molecular Weight460.94 g/mol
Exact Mass460.18
IUPAC Name2-[(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
SMILESCCCn1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H26ClFN6O2/c1-3-8-30-21(32-16-6-7-19(24)18(23)9-16)25-20(28-30)10-17-14-4-5-15(17)12-29(11-14)22-27-26-13(2)31-22/h6-7,9,14-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17?
InChIKeyXCGZKNHINIOLGI-FKEKPDDDSA-N
XLogP4.67
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 158809421) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is XCGZKNHINIOLGI-FKEKPDDDSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-3-8-30-21(32-16-6-7-19(24)18(23)9-16)25-20(28-30)10-17-14-4-5-15(17)12-29(11-14)22-27-26-13(2)31-22/h6-7,9,14-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17?.
What are the key properties of 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?
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 has a molecular weight of 460.94 g/mol, XLogP of 4.67, 7 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-propyl-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 158809421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).