About 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383310) has the molecular formula C35H26F7NO
and a molecular weight of 609.59 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine.
Molecular Properties
| Compound Name | 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine |
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| PubChem CID | 58383310 |
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| Molecular Formula | C35H26F7NO |
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| Molecular Weight | 609.59 g/mol |
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| Exact Mass | 609.19 |
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| IUPAC Name | 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine |
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| SMILES | CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1 |
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| InChI | InChI=1S/C35H26F7NO/c1-2-3-4-5-21-6-15-33(43-20-21)24-10-14-28(30(37)17-24)35(41,42)44-26-11-7-22(8-12-26)23-9-13-27(29(36)16-23)25-18-31(38)34(40)32(39)19-25/h6-20H,2-5H2,1H3 |
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| InChIKey | STCWSUMODOPRNN-UHFFFAOYSA-N |
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| XLogP | 10.64 |
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| TPSA | 22.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.59 |
| LogP ≤ 5 | 10.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383310) is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is STCWSUMODOPRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F7NO/c1-2-3-4-5-21-6-15-33(43-20-21)24-10-14-28(30(37)17-24)35(41,42)44-26-11-7-22(8-12-26)23-9-13-27(29(36)16-23)25-18-31(38)34(40)32(39)19-25/h6-20H,2-5H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 609.59 g/mol, XLogP of 10.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).