About 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18535999) has the molecular formula C33H32FN5O3
and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 18535999 |
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| Molecular Formula | C33H32FN5O3 |
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| Molecular Weight | 565.65 g/mol |
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| Exact Mass | 565.25 |
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| IUPAC Name | 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | C=CCOc1ccc(OCc2ccccc2)c(CN2CCN(Cc3cncn3Cc3ccc(C#N)c(F)c3)CC2=O)c1 |
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| InChI | InChI=1S/C33H32FN5O3/c1-2-14-41-30-10-11-32(42-23-25-6-4-3-5-7-25)28(16-30)20-38-13-12-37(22-33(38)40)21-29-18-36-24-39(29)19-26-8-9-27(17-35)31(34)15-26/h2-11,15-16,18,24H,1,12-14,19-23H2 |
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| InChIKey | HDXRIDKYKQVEIC-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 83.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.65 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 18535999) is 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is C=CCOc1ccc(OCc2ccccc2)c(CN2CCN(Cc3cncn3Cc3ccc(C#N)c(F)c3)CC2=O)c1.
What is the InChIKey of 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is HDXRIDKYKQVEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-2-14-41-30-10-11-32(42-23-25-6-4-3-5-7-25)28(16-30)20-38-13-12-37(22-33(38)40)21-29-18-36-24-39(29)19-26-8-9-27(17-35)31(34)15-26/h2-11,15-16,18,24H,1,12-14,19-23H2.
What are the key properties of 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 565.65 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[3-oxo-4-[(2-phenylmethoxy-5-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18535999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).