About 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile (PubChem CID 58383758) has the molecular formula C36H25F7N2O
and a molecular weight of 634.60 g/mol. Its IUPAC name is 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile |
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| PubChem CID | 58383758 |
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| Molecular Formula | C36H25F7N2O |
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| Molecular Weight | 634.60 g/mol |
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| Exact Mass | 634.19 |
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| IUPAC Name | 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile |
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| SMILES | CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1 |
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| InChI | InChI=1S/C36H25F7N2O/c1-2-3-4-5-21-6-13-34(45-20-21)23-9-11-28(30(38)15-23)25-16-32(40)35(33(41)17-25)36(42,43)46-26-10-12-27(31(39)18-26)22-7-8-24(19-44)29(37)14-22/h6-18,20H,2-5H2,1H3 |
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| InChIKey | UCNJYRDOPWPMNG-UHFFFAOYSA-N |
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| XLogP | 10.51 |
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| TPSA | 45.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.60 |
| LogP ≤ 5 | 10.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile (CID 58383758) is 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The InChIKey is UCNJYRDOPWPMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F7N2O/c1-2-3-4-5-21-6-13-34(45-20-21)23-9-11-28(30(38)15-23)25-16-32(40)35(33(41)17-25)36(42,43)46-26-10-12-27(31(39)18-26)22-7-8-24(19-44)29(37)14-22/h6-18,20H,2-5H2,1H3.
What are the key properties of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile has a molecular weight of 634.60 g/mol, XLogP of 10.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 58383758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).