About [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone (PubChem CID 46083698) has the molecular formula C27H23F5N2O2S
and a molecular weight of 534.55 g/mol. Its IUPAC name is [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone.
Molecular Properties
| Compound Name | [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone |
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| PubChem CID | 46083698 |
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| Molecular Formula | C27H23F5N2O2S |
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| Molecular Weight | 534.55 g/mol |
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| Exact Mass | 534.14 |
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| IUPAC Name | [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone |
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| SMILES | O=C(c1ccc(CSc2ccc(C(F)(F)F)cn2)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2 |
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| InChI | InChI=1S/C27H23F5N2O2S/c28-19-6-9-24(23(29)11-19)36-22-12-20-7-8-21(13-22)34(20)26(35)17-3-1-16(2-4-17)15-37-25-10-5-18(14-33-25)27(30,31)32/h1-6,9-11,14,20-22H,7-8,12-13,15H2 |
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| InChIKey | WBICHTLYOIFLBL-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 42.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.55 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone (CID 46083698) is [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone is O=C(c1ccc(CSc2ccc(C(F)(F)F)cn2)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2.
What is the InChIKey of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone?
The InChIKey is WBICHTLYOIFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2S/c28-19-6-9-24(23(29)11-19)36-22-12-20-7-8-21(13-22)34(20)26(35)17-3-1-16(2-4-17)15-37-25-10-5-18(14-33-25)27(30,31)32/h1-6,9-11,14,20-22H,7-8,12-13,15H2.
What are the key properties of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone?
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone has a molecular weight of 534.55 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 46083698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).