About (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide
(E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide (PubChem CID 89442669) has the molecular formula C23H23F4N7O
and a molecular weight of 489.48 g/mol. Its IUPAC name is (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide |
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| PubChem CID | 89442669 |
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| Molecular Formula | C23H23F4N7O |
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| Molecular Weight | 489.48 g/mol |
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| Exact Mass | 489.19 |
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| IUPAC Name | (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide |
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| SMILES | Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2/C=C/C(N)=O)CC1 |
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| InChI | InChI=1S/C23H23F4N7O/c1-33-11-18(14-2-4-17(24)16(10-14)23(25,26)27)32-21(33)13-6-8-34(9-7-13)22-15(3-5-19(28)35)20(29)30-12-31-22/h2-5,10-13H,6-9H2,1H3,(H2,28,35)(H2,29,30,31)/b5-3+ |
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| InChIKey | KVWCOOOLXVRLJW-HWKANZROSA-N |
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| XLogP | 3.50 |
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| TPSA | 115.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.48 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide (CID 89442669) is (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2/C=C/C(N)=O)CC1.
What is the InChIKey of (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is KVWCOOOLXVRLJW-HWKANZROSA-N. The full InChI is InChI=1S/C23H23F4N7O/c1-33-11-18(14-2-4-17(24)16(10-14)23(25,26)27)32-21(33)13-6-8-34(9-7-13)22-15(3-5-19(28)35)20(29)30-12-31-22/h2-5,10-13H,6-9H2,1H3,(H2,28,35)(H2,29,30,31)/b5-3+.
What are the key properties of (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide?
(E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 489.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 89442669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).