About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide (PubChem CID 154856952) has the molecular formula C28H30FN3O3
and a molecular weight of 475.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide |
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| PubChem CID | 154856952 |
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| Molecular Formula | C28H30FN3O3 |
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| Molecular Weight | 475.56 g/mol |
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| Exact Mass | 475.23 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide |
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| SMILES | C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1 |
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| InChI | InChI=1S/C28H30FN3O3/c1-5-25(34)32(23-11-9-21(10-12-23)28(2,3)4)26(20-16-24(33)18-30-17-20)27(35)31-14-13-19-7-6-8-22(29)15-19/h5-12,15-18,26,33H,1,13-14H2,2-4H3,(H,31,35) |
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| InChIKey | SCTRRRLFFBAYPJ-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 82.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 475.56 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide (CID 154856952) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide is C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
The InChIKey is SCTRRRLFFBAYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-5-25(34)32(23-11-9-21(10-12-23)28(2,3)4)26(20-16-24(33)18-30-17-20)27(35)31-14-13-19-7-6-8-22(29)15-19/h5-12,15-18,26,33H,1,13-14H2,2-4H3,(H,31,35).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide has a molecular weight of 475.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154856952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).