About 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383315) has the molecular formula C37H37F6NOS
and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine |
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| PubChem CID | 58383315 |
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| Molecular Formula | C37H37F6NOS |
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| Molecular Weight | 657.76 g/mol |
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| Exact Mass | 657.25 |
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| IUPAC Name | 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine |
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| SMILES | CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(SCC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1 |
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| InChI | InChI=1S/C37H37F6NOS/c1-3-5-6-7-23-8-10-24(11-9-23)26-13-16-34(44-22-26)25-12-15-29(30(38)18-25)27-19-32(40)36(33(41)20-27)37(42,43)45-28-14-17-35(46-4-2)31(39)21-28/h12-24H,3-11H2,1-2H3 |
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| InChIKey | SPKDQGBVEGBFRV-UHFFFAOYSA-N |
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| XLogP | 12.07 |
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| TPSA | 22.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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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 | 657.76 |
| LogP ≤ 5 | 12.07 |
| 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 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383315) is 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(SCC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is SPKDQGBVEGBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6NOS/c1-3-5-6-7-23-8-10-24(11-9-23)26-13-16-34(44-22-26)25-12-15-29(30(38)18-25)27-19-32(40)36(33(41)20-27)37(42,43)45-28-14-17-35(46-4-2)31(39)21-28/h12-24H,3-11H2,1-2H3.
What are the key properties of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 657.76 g/mol, XLogP of 12.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).