About 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide
2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide (PubChem CID 70300840) has the molecular formula C28H28F2N4O2S
and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide.
Molecular Properties
| Compound Name | 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide |
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| PubChem CID | 70300840 |
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| Molecular Formula | C28H28F2N4O2S |
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| Molecular Weight | 522.62 g/mol |
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| Exact Mass | 522.19 |
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| IUPAC Name | 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide |
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| SMILES | C=C(C(OC)c1ccc(F)cc1)N(CC(=O)Nc1nc(-c2ccc(F)s2)[nH]c1-c1ccccc1)C(C)C |
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| InChI | InChI=1S/C28H28F2N4O2S/c1-17(2)34(18(3)26(36-4)20-10-12-21(29)13-11-20)16-24(35)31-28-25(19-8-6-5-7-9-19)32-27(33-28)22-14-15-23(30)37-22/h5-15,17,26H,3,16H2,1-2,4H3,(H,31,35)(H,32,33) |
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| InChIKey | AFVZAJFAUOWADQ-UHFFFAOYSA-N |
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| XLogP | 6.63 |
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| TPSA | 70.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.62 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide (CID 70300840) is 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide is C=C(C(OC)c1ccc(F)cc1)N(CC(=O)Nc1nc(-c2ccc(F)s2)[nH]c1-c1ccccc1)C(C)C.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide?
The InChIKey is AFVZAJFAUOWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2S/c1-17(2)34(18(3)26(36-4)20-10-12-21(29)13-11-20)16-24(35)31-28-25(19-8-6-5-7-9-19)32-27(33-28)22-14-15-23(30)37-22/h5-15,17,26H,3,16H2,1-2,4H3,(H,31,35)(H,32,33).
What are the key properties of 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide?
2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide has a molecular weight of 522.62 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-3-methoxyprop-1-en-2-yl]-propan-2-ylamino]-N-[2-(5-fluorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]acetamide is sourced from PubChem (CID 70300840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).