About (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 44525803) has the molecular formula C28H32F4N2O
and a molecular weight of 488.57 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide |
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| PubChem CID | 44525803 |
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| Molecular Formula | C28H32F4N2O |
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| Molecular Weight | 488.57 g/mol |
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| Exact Mass | 488.25 |
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| IUPAC Name | (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide |
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| SMILES | Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3F)CC2)CC1 |
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| InChI | InChI=1S/C28H32F4N2O/c1-19-4-2-3-5-25(19)20-14-16-34(17-15-20)24-11-9-23(10-12-24)33-27(35)13-7-21-6-8-22(18-26(21)29)28(30,31)32/h2-8,13,18,20,23-24H,9-12,14-17H2,1H3,(H,33,35)/b13-7+ |
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| InChIKey | YTRQASHBZJPQRW-NTUHNPAUSA-N |
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| XLogP | 6.47 |
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| TPSA | 32.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.57 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (CID 44525803) is (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3F)CC2)CC1.
What is the InChIKey of (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is YTRQASHBZJPQRW-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H32F4N2O/c1-19-4-2-3-5-25(19)20-14-16-34(17-15-20)24-11-9-23(10-12-24)33-27(35)13-7-21-6-8-22(18-26(21)29)28(30,31)32/h2-8,13,18,20,23-24H,9-12,14-17H2,1H3,(H,33,35)/b13-7+.
What are the key properties of (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 488.57 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).