About 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 123352265) has the molecular formula C26H29F3N4O4
and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone |
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| PubChem CID | 123352265 |
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| Molecular Formula | C26H29F3N4O4 |
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| Molecular Weight | 518.54 g/mol |
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| Exact Mass | 518.21 |
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| IUPAC Name | 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone |
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| SMILES | NCc1cc(-c2cn(CCO)cn2)ccc1OC1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C26H29F3N4O4/c27-26(28,29)37-22-4-1-18(2-5-22)13-25(35)33-9-7-21(8-10-33)36-24-6-3-19(14-20(24)15-30)23-16-32(11-12-34)17-31-23/h1-6,14,16-17,21,34H,7-13,15,30H2 |
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| InChIKey | DIPDOSCENGTSGF-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 102.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.54 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 123352265) is 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is NCc1cc(-c2cn(CCO)cn2)ccc1OC1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is DIPDOSCENGTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c27-26(28,29)37-22-4-1-18(2-5-22)13-25(35)33-9-7-21(8-10-33)36-24-6-3-19(14-20(24)15-30)23-16-32(11-12-34)17-31-23/h1-6,14,16-17,21,34H,7-13,15,30H2.
What are the key properties of 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 518.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 123352265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).