About 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 71109723) has the molecular formula C26H29ClF3NO3S
and a molecular weight of 528.04 g/mol. Its IUPAC name is 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one |
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| PubChem CID | 71109723 |
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| Molecular Formula | C26H29ClF3NO3S |
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| Molecular Weight | 528.04 g/mol |
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| Exact Mass | 527.15 |
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| IUPAC Name | 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one |
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| SMILES | CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ncc(C(F)(F)F)cc2Cl)CC1=O |
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| InChI | InChI=1S/C26H29ClF3NO3S/c1-5-16-7-14(3)8-17(6-2)23(16)24-21(32)9-18(10-22(24)33)15(4)13-35(34)25-20(27)11-19(12-31-25)26(28,29)30/h7-8,11-12,15,18,32H,5-6,9-10,13H2,1-4H3 |
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| InChIKey | POTGNWPOUAYYNY-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 67.26 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.04 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 71109723) is 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ncc(C(F)(F)F)cc2Cl)CC1=O.
What is the InChIKey of 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is POTGNWPOUAYYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3NO3S/c1-5-16-7-14(3)8-17(6-2)23(16)24-21(32)9-18(10-22(24)33)15(4)13-35(34)25-20(27)11-19(12-31-25)26(28,29)30/h7-8,11-12,15,18,32H,5-6,9-10,13H2,1-4H3.
What are the key properties of 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 528.04 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71109723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).