About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109727) has the molecular formula C25H29F3N2O2S
and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one |
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| PubChem CID | 71109727 |
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| Molecular Formula | C25H29F3N2O2S |
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| Molecular Weight | 478.58 g/mol |
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| Exact Mass | 478.19 |
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| IUPAC Name | 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one |
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| SMILES | CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2cnc(C(F)(F)F)cn2)CC1=O |
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| InChI | InChI=1S/C25H29F3N2O2S/c1-5-16-7-14(3)8-17(6-2)23(16)24-19(31)9-18(10-20(24)32)15(4)13-33-22-12-29-21(11-30-22)25(26,27)28/h7-8,11-12,15,18,31H,5-6,9-10,13H2,1-4H3 |
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| InChIKey | XOXNFESTOBHTLB-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 63.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 478.58 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (CID 71109727) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2cnc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is XOXNFESTOBHTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/c1-5-16-7-14(3)8-17(6-2)23(16)24-19(31)9-18(10-20(24)32)15(4)13-33-22-12-29-21(11-30-22)25(26,27)28/h7-8,11-12,15,18,31H,5-6,9-10,13H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 478.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyrazin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).