About 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 90688822) has the molecular formula C27H35FN4O2
and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid |
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| PubChem CID | 90688822 |
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| Molecular Formula | C27H35FN4O2 |
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| Molecular Weight | 466.60 g/mol |
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| Exact Mass | 466.27 |
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| IUPAC Name | 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid |
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| SMILES | CC(CC#N)(/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccccc2F)CC1 |
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| InChI | InChI=1S/C27H35FN4O2/c1-26(8-9-29,32-10-6-18(7-11-32)21-4-2-3-5-22(21)28)24(30)31-23-19-12-17-13-20(23)16-27(14-17,15-19)25(33)34/h2-5,17-20,23H,6-8,10-16H2,1H3,(H2,30,31)(H,33,34) |
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| InChIKey | NDAYOUIQVZWOMJ-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 102.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 466.60 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 90688822) is 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(CC#N)(/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccccc2F)CC1.
What is the InChIKey of 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is NDAYOUIQVZWOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-26(8-9-29,32-10-6-18(7-11-32)21-4-2-3-5-22(21)28)24(30)31-23-19-12-17-13-20(23)16-27(14-17,15-19)25(33)34/h2-5,17-20,23H,6-8,10-16H2,1H3,(H2,30,31)(H,33,34).
What are the key properties of 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 466.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 90688822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).