About [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083629) has the molecular formula C30H30F3NO4S
and a molecular weight of 557.63 g/mol. Its IUPAC name is [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
Molecular Properties
| Compound Name | [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| PubChem CID | 46083629 |
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| Molecular Formula | C30H30F3NO4S |
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| Molecular Weight | 557.63 g/mol |
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| Exact Mass | 557.18 |
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| IUPAC Name | [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| SMILES | COc1ccc(OC)c(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)c1 |
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| InChI | InChI=1S/C30H30F3NO4S/c1-36-24-12-13-27(37-2)28(17-24)39-18-19-6-8-20(9-7-19)29(35)34-22-10-11-23(34)16-26(15-22)38-25-5-3-4-21(14-25)30(31,32)33/h3-9,12-14,17,22-23,26H,10-11,15-16,18H2,1-2H3 |
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| InChIKey | OLLFGRCJMFYQHY-UHFFFAOYSA-N |
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| XLogP | 7.23 |
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| TPSA | 48.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.63 |
| LogP ≤ 5 | 7.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083629) is [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ccc(OC)c(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is OLLFGRCJMFYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO4S/c1-36-24-12-13-27(37-2)28(17-24)39-18-19-6-8-20(9-7-19)29(35)34-22-10-11-23(34)16-26(15-22)38-25-5-3-4-21(14-25)30(31,32)33/h3-9,12-14,17,22-23,26H,10-11,15-16,18H2,1-2H3.
What are the key properties of [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 557.63 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).