2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
C102H105F6N17O14 — CID 157058171
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C(F)(F)F.CCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C(F)(F)F.CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1OCC
InChIInChI=1S/C23H24F3N3O3.C23H24N4O3.C22H22F3N3O3.C17H18N4O2.C17H17N3O3/c1-13(2)31-20-9-6-14(12-18(20)23(24,25)26)22-28-21(29-32-22)17-5-3-4-16-15(17)7-8-19(16)27-10-11-30;1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;1-2-30-19-9-6-13(12-17(19)22(23,24)25)21-27-20(28-31-21)16-5-3-4-15-14(16)7-8-18(15)26-10-11-29;1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12;1-3-21-14-6-5-13(11-15(14)22-4-2)17-20-19-16(23-17)12-7-9-18-10-8-12/h3-6,9,12-13,19,27,30H,7-8,10-11H2,1-2H3;3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;3-6,9,12,18,26,29H,2,7-8,10-11H2,1H3;5-11H,3-4H2,1-2H3,(H,19,20,21);5-11H,3-4H2,1-2H3
InChIKeyAAZRMGXFGUKXNQ-UHFFFAOYSA-N
MW1907.05 g/mol
LogP19.73
Rot. Bonds33
About 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol (PubChem CID 157058171) has the molecular formula C102H105F6N17O14 and a molecular weight of 1907.05 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol.
Molecular Properties
| Compound Name | 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol |
|---|---|
| PubChem CID | 157058171 |
| Molecular Formula | C102H105F6N17O14 |
| Molecular Weight | 1907.05 g/mol |
| Exact Mass | 1905.79 |
| IUPAC Name | 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol |
| SMILES | CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C(F)(F)F.CCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C(F)(F)F.CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1OCC |
| InChI | InChI=1S/C23H24F3N3O3.C23H24N4O3.C22H22F3N3O3.C17H18N4O2.C17H17N3O3/c1-13(2)31-20-9-6-14(12-18(20)23(24,25)26)22-28-21(29-32-22)17-5-3-4-16-15(17)7-8-19(16)27-10-11-30;1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;1-2-30-19-9-6-13(12-17(19)22(23,24)25)21-27-20(28-31-21)16-5-3-4-15-14(16)7-8-18(15)26-10-11-29;1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12;1-3-21-14-6-5-13(11-15(14)22-4-2)17-20-19-16(23-17)12-7-9-18-10-8-12/h3-6,9,12-13,19,27,30H,7-8,10-11H2,1-2H3;3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;3-6,9,12,18,26,29H,2,7-8,10-11H2,1H3;5-11H,3-4H2,1-2H3,(H,19,20,21);5-11H,3-4H2,1-2H3 |
| InChIKey | AAZRMGXFGUKXNQ-UHFFFAOYSA-N |
| XLogP | 19.73 |
| TPSA | 408.21 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1907.05 |
| LogP ≤ 5 | 19.73 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
The IUPAC name of 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol (CID 157058171) is 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C(F)(F)F.CCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C(F)(F)F.CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
The InChIKey is AAZRMGXFGUKXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3.C23H24N4O3.C22H22F3N3O3.C17H18N4O2.C17H17N3O3/c1-13(2)31-20-9-6-14(12-18(20)23(24,25)26)22-28-21(29-32-22)17-5-3-4-16-15(17)7-8-19(16)27-10-11-30;1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;1-2-30-19-9-6-13(12-17(19)22(23,24)25)21-27-20(28-31-21)16-5-3-4-15-14(16)7-8-18(15)26-10-11-29;1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12;1-3-21-14-6-5-13(11-15(14)22-4-2)17-20-19-16(23-17)12-7-9-18-10-8-12/h3-6,9,12-13,19,27,30H,7-8,10-11H2,1-2H3;3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;3-6,9,12,18,26,29H,2,7-8,10-11H2,1H3;5-11H,3-4H2,1-2H3,(H,19,20,21);5-11H,3-4H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol has a molecular weight of 1907.05 g/mol, XLogP of 19.73, 33 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine;2-[[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;5-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol is sourced from PubChem (CID 157058171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157058171 — identifiers, structure, computed properties (public domain)
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