About 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile
4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile (PubChem CID 70804160) has the molecular formula C29H36FN5O5
and a molecular weight of 553.64 g/mol. Its IUPAC name is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile |
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| PubChem CID | 70804160 |
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| Molecular Formula | C29H36FN5O5 |
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| Molecular Weight | 553.64 g/mol |
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| Exact Mass | 553.27 |
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| IUPAC Name | 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile |
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| SMILES | CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(CF)c4)CC3)CC2)ccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C29H36FN5O5/c1-2-39-28-16-25(7-10-27(28)35(37)38)33-23-11-13-34(14-12-23)29(36)19-40-26-8-5-22(6-9-26)32-24-4-3-20(18-31)21(15-24)17-30/h3-4,7,10,15-16,22-23,26,32-33H,2,5-6,8-9,11-14,17,19H2,1H3 |
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| InChIKey | IIYSMNALURIXER-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 129.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 553.64 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile (CID 70804160) is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile is CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(CF)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile?
The InChIKey is IIYSMNALURIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O5/c1-2-39-28-16-25(7-10-27(28)35(37)38)33-23-11-13-34(14-12-23)29(36)19-40-26-8-5-22(6-9-26)32-24-4-3-20(18-31)21(15-24)17-30/h3-4,7,10,15-16,22-23,26,32-33H,2,5-6,8-9,11-14,17,19H2,1H3.
What are the key properties of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile?
4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile has a molecular weight of 553.64 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(fluoromethyl)benzonitrile is sourced from PubChem (CID 70804160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).