About 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide
2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide (PubChem CID 19974171) has the molecular formula C26H30F3N3O3S
and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide |
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| PubChem CID | 19974171 |
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| Molecular Formula | C26H30F3N3O3S |
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| Molecular Weight | 521.61 g/mol |
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| Exact Mass | 521.20 |
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| IUPAC Name | 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide |
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| SMILES | CNC(=O)COc1ccc(CC(C)N(CCc2ccccc2)CC(O)c2csc(C(F)(F)F)n2)cc1 |
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| InChI | InChI=1S/C26H30F3N3O3S/c1-18(14-20-8-10-21(11-9-20)35-16-24(34)30-2)32(13-12-19-6-4-3-5-7-19)15-23(33)22-17-36-25(31-22)26(27,28)29/h3-11,17-18,23,33H,12-16H2,1-2H3,(H,30,34) |
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| InChIKey | UKTMYOUEAIXHGG-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 74.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.61 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide (CID 19974171) is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(CC(C)N(CCc2ccccc2)CC(O)c2csc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide?
The InChIKey is UKTMYOUEAIXHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3S/c1-18(14-20-8-10-21(11-9-20)35-16-24(34)30-2)32(13-12-19-6-4-3-5-7-19)15-23(33)22-17-36-25(31-22)26(27,28)29/h3-11,17-18,23,33H,12-16H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide?
2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide has a molecular weight of 521.61 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 19974171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).