About acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene
acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene (PubChem CID 142247936) has the molecular formula C35H42FN3O
and a molecular weight of 539.74 g/mol. Its IUPAC name is acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene.
Molecular Properties
| Compound Name | acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene |
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| PubChem CID | 142247936 |
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| Molecular Formula | C35H42FN3O |
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| Molecular Weight | 539.74 g/mol |
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| Exact Mass | 539.33 |
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| IUPAC Name | acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene |
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| SMILES | C=CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1.CC(N)=O.CCc1ccc(F)c(C)c1 |
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| InChI | InChI=1S/C24H26N2.C9H11F.C2H5NO/c1-2-24(12-14-26(15-13-24)18-19-6-7-19)23-10-8-21(9-11-23)22-5-3-4-20(16-22)17-25;1-3-8-4-5-9(10)7(2)6-8;1-2(3)4/h2-5,8-11,16,19H,1,6-7,12-15,18H2;4-6H,3H2,1-2H3;1H3,(H2,3,4) |
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| InChIKey | AWEMXGAKSANUFR-UHFFFAOYSA-N |
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| XLogP | 7.34 |
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| TPSA | 70.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.74 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
The IUPAC name of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene (CID 142247936) is acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene.
What is the SMILES notation for acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
The canonical SMILES for acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene is C=CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1.CC(N)=O.CCc1ccc(F)c(C)c1.
What is the InChIKey of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
The InChIKey is AWEMXGAKSANUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2.C9H11F.C2H5NO/c1-2-24(12-14-26(15-13-24)18-19-6-7-19)23-10-8-21(9-11-23)22-5-3-4-20(16-22)17-25;1-3-8-4-5-9(10)7(2)6-8;1-2(3)4/h2-5,8-11,16,19H,1,6-7,12-15,18H2;4-6H,3H2,1-2H3;1H3,(H2,3,4).
What are the key properties of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene has a molecular weight of 539.74 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene is sourced from PubChem (CID 142247936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).