About 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one
2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 71110027) has the molecular formula C25H27F4NO2S
and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one |
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| PubChem CID | 71110027 |
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| Molecular Formula | C25H27F4NO2S |
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| Molecular Weight | 481.56 g/mol |
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| Exact Mass | 481.17 |
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| IUPAC Name | 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one |
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| SMILES | CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ncc(C(F)(F)F)cc2F)CC1=O |
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| InChI | InChI=1S/C25H27F4NO2S/c1-4-16-8-14(3)9-17(5-2)22(16)23-20(31)10-15(11-21(23)32)6-7-33-24-19(26)12-18(13-30-24)25(27,28)29/h8-9,12-13,15,31H,4-7,10-11H2,1-3H3 |
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| InChIKey | BAMALHJDZQXKLT-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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| TPSA | 50.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 481.56 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one (CID 71110027) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ncc(C(F)(F)F)cc2F)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is BAMALHJDZQXKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO2S/c1-4-16-8-14(3)9-17(5-2)22(16)23-20(31)10-15(11-21(23)32)6-7-33-24-19(26)12-18(13-30-24)25(27,28)29/h8-9,12-13,15,31H,4-7,10-11H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 481.56 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71110027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).