About [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone (PubChem CID 162537995) has the molecular formula C25H21F3N2O4S
and a molecular weight of 502.51 g/mol. Its IUPAC name is [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone.
Molecular Properties
| Compound Name | [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone |
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| PubChem CID | 162537995 |
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| Molecular Formula | C25H21F3N2O4S |
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| Molecular Weight | 502.51 g/mol |
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| Exact Mass | 502.12 |
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| IUPAC Name | [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone |
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| SMILES | COc1ccc(C(=O)C2C(c3cccc(Oc4ccccc4)c3)NC(=S)NC2(O)C(F)(F)F)cc1 |
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| InChI | InChI=1S/C25H21F3N2O4S/c1-33-17-12-10-15(11-13-17)22(31)20-21(29-23(35)30-24(20,32)25(26,27)28)16-6-5-9-19(14-16)34-18-7-3-2-4-8-18/h2-14,20-21,32H,1H3,(H2,29,30,35) |
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| InChIKey | TUIFBTJFBAJTET-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 79.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.51 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone (CID 162537995) is [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2C(c3cccc(Oc4ccccc4)c3)NC(=S)NC2(O)C(F)(F)F)cc1.
What is the InChIKey of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?
The InChIKey is TUIFBTJFBAJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-33-17-12-10-15(11-13-17)22(31)20-21(29-23(35)30-24(20,32)25(26,27)28)16-6-5-9-19(14-16)34-18-7-3-2-4-8-18/h2-14,20-21,32H,1H3,(H2,29,30,35).
What are the key properties of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?
[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone has a molecular weight of 502.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 162537995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).