About [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133492) has the molecular formula C24H27F4NO3S
and a molecular weight of 485.54 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate |
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| PubChem CID | 67133492 |
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| Molecular Formula | C24H27F4NO3S |
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| Molecular Weight | 485.54 g/mol |
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| Exact Mass | 485.16 |
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| IUPAC Name | [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate |
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| SMILES | O=C(O)OC1=C(SCCCc2cc(F)cc(C(F)(F)F)c2)N(CC2CC3CCC2C3)CC=C1 |
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| InChI | InChI=1S/C24H27F4NO3S/c25-20-12-15(11-19(13-20)24(26,27)28)3-2-8-33-22-21(32-23(30)31)4-1-7-29(22)14-18-10-16-5-6-17(18)9-16/h1,4,11-13,16-18H,2-3,5-10,14H2,(H,30,31) |
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| InChIKey | OWHLBVIOFVXLQR-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.54 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133492) is [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2cc(F)cc(C(F)(F)F)c2)N(CC2CC3CCC2C3)CC=C1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is OWHLBVIOFVXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO3S/c25-20-12-15(11-19(13-20)24(26,27)28)3-2-8-33-22-21(32-23(30)31)4-1-7-29(22)14-18-10-16-5-6-17(18)9-16/h1,4,11-13,16-18H,2-3,5-10,14H2,(H,30,31).
What are the key properties of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 485.54 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).