About 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 25129361) has the molecular formula C21H10Cl3FN4O2
and a molecular weight of 475.69 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile |
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| PubChem CID | 25129361 |
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| Molecular Formula | C21H10Cl3FN4O2 |
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| Molecular Weight | 475.69 g/mol |
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| Exact Mass | 473.99 |
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| IUPAC Name | 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile |
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| SMILES | N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccnc(Cl)c4)o3)c2F)c1 |
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| InChI | InChI=1S/C21H10Cl3FN4O2/c22-14-5-11(10-26)6-15(9-14)30-20-16(23)2-1-12(19(20)25)8-18-28-29-21(31-18)13-3-4-27-17(24)7-13/h1-7,9H,8H2 |
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| InChIKey | VEASGWVWDSEOLH-UHFFFAOYSA-N |
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| XLogP | 6.49 |
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| TPSA | 84.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.69 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 25129361) is 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccnc(Cl)c4)o3)c2F)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The InChIKey is VEASGWVWDSEOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl3FN4O2/c22-14-5-11(10-26)6-15(9-14)30-20-16(23)2-1-12(19(20)25)8-18-28-29-21(31-18)13-3-4-27-17(24)7-13/h1-7,9H,8H2.
What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 475.69 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-3-[[5-(2-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 25129361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).