About 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 58383619) has the molecular formula C36H32F6N2O
and a molecular weight of 622.65 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile |
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| PubChem CID | 58383619 |
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| Molecular Formula | C36H32F6N2O |
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| Molecular Weight | 622.65 g/mol |
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| Exact Mass | 622.24 |
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| IUPAC Name | 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile |
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| SMILES | CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1 |
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| InChI | InChI=1S/C36H32F6N2O/c1-2-3-4-5-22-6-8-23(9-7-22)26-12-15-34(44-21-26)24-11-14-29(31(38)16-24)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-10-25(20-43)30(37)19-28/h10-19,21-23H,2-9H2,1H3 |
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| InChIKey | WXMMQWKPJRVWCE-UHFFFAOYSA-N |
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| XLogP | 10.83 |
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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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.65 |
| LogP ≤ 5 | 10.83 |
| 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-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 58383619) is 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The InChIKey is WXMMQWKPJRVWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6N2O/c1-2-3-4-5-22-6-8-23(9-7-22)26-12-15-34(44-21-26)24-11-14-29(31(38)16-24)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-10-25(20-43)30(37)19-28/h10-19,21-23H,2-9H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 622.65 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 58383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).