2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

C22H22ClF5N6O2 — CID 158456918

IUPAC2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)C(F)(F)F)n2)o1
InChIInChI=1S/C22H22ClF5N6O2/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(36-16-4-2-3-15(23)7-16)34(32-18)11-21(24,25)22(26,27)28/h2-4,7,13-14,17H,5-6,8-11H2,1H3
InChIKeyCKXFSYIFPXYWKD-UHFFFAOYSA-N
MW532.90 g/mol
LogP5.32
Rot. Bonds7

About 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 158456918) has the molecular formula C22H22ClF5N6O2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-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-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID158456918
Molecular FormulaC22H22ClF5N6O2
Molecular Weight532.90 g/mol
Exact Mass532.14
IUPAC Name2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)C(F)(F)F)n2)o1
InChIInChI=1S/C22H22ClF5N6O2/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(36-16-4-2-3-15(23)7-16)34(32-18)11-21(24,25)22(26,27)28/h2-4,7,13-14,17H,5-6,8-11H2,1H3
InChIKeyCKXFSYIFPXYWKD-UHFFFAOYSA-N
XLogP5.32
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-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-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (CID 158456918) is 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-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-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-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-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)C(F)(F)F)n2)o1.
What is the InChIKey of 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is CKXFSYIFPXYWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N6O2/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(36-16-4-2-3-15(23)7-16)34(32-18)11-21(24,25)22(26,27)28/h2-4,7,13-14,17H,5-6,8-11H2,1H3.
What are the key properties of 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-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 532.90 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-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 158456918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).