About 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 154975771) has the molecular formula C32H38FN5O
and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile |
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| PubChem CID | 154975771 |
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| Molecular Formula | C32H38FN5O |
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| Molecular Weight | 527.69 g/mol |
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| Exact Mass | 527.31 |
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| IUPAC Name | 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile |
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| SMILES | Cc1cc(C)c(NC2CCN(c3ccccc3C#N)CC2)cc1CN1CCN(c2ccccc2F)C(CO)C1 |
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| InChI | InChI=1S/C32H38FN5O/c1-23-17-24(2)30(35-27-11-13-37(14-12-27)31-9-5-3-7-25(31)19-34)18-26(23)20-36-15-16-38(28(21-36)22-39)32-10-6-4-8-29(32)33/h3-10,17-18,27-28,35,39H,11-16,20-22H2,1-2H3 |
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| InChIKey | HTQKAIVLYLOMPS-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 65.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.69 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 154975771) is 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(NC2CCN(c3ccccc3C#N)CC2)cc1CN1CCN(c2ccccc2F)C(CO)C1.
What is the InChIKey of 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is HTQKAIVLYLOMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O/c1-23-17-24(2)30(35-27-11-13-37(14-12-27)31-9-5-3-7-25(31)19-34)18-26(23)20-36-15-16-38(28(21-36)22-39)32-10-6-4-8-29(32)33/h3-10,17-18,27-28,35,39H,11-16,20-22H2,1-2H3.
What are the key properties of 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 527.69 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-(2-fluorophenyl)-3-(hydroxymethyl)piperazin-1-yl]methyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 154975771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).