About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906463) has the molecular formula C30H31FN4O4
and a molecular weight of 530.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide |
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| PubChem CID | 156906463 |
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| Molecular Formula | C30H31FN4O4 |
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| Molecular Weight | 530.60 g/mol |
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| Exact Mass | 530.23 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide |
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| SMILES | Cn1cc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)ccc1=O |
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| InChI | InChI=1S/C30H31FN4O4/c1-30(2,3)22-9-11-24(12-10-22)35(29(38)25-18-39-19-33-25)27(21-8-13-26(36)34(4)17-21)28(37)32-15-14-20-6-5-7-23(31)16-20/h5-13,16-19,27H,14-15H2,1-4H3,(H,32,37) |
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| InChIKey | BYFXBRPSXCIFOJ-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 97.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.60 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906463) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is Cn1cc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)ccc1=O.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BYFXBRPSXCIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-30(2,3)22-9-11-24(12-10-22)35(29(38)25-18-39-19-33-25)27(21-8-13-26(36)34(4)17-21)28(37)32-15-14-20-6-5-7-23(31)16-20/h5-13,16-19,27H,14-15H2,1-4H3,(H,32,37).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).