About (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 155559906) has the molecular formula C29H23ClF2N4O
and a molecular weight of 516.98 g/mol. Its IUPAC name is (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one.
Molecular Properties
| Compound Name | (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one |
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| PubChem CID | 155559906 |
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| Molecular Formula | C29H23ClF2N4O |
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| Molecular Weight | 516.98 g/mol |
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| Exact Mass | 516.15 |
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| IUPAC Name | (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one |
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| SMILES | O=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccccc3Cl)nn2)C/C1=C\c1ccccc1F |
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| InChI | InChI=1S/C29H23ClF2N4O/c30-26-10-4-1-9-22(26)17-36-19-25(33-34-36)18-35-15-23(13-20-7-2-5-11-27(20)31)29(37)24(16-35)14-21-8-3-6-12-28(21)32/h1-14,19H,15-18H2/b23-13+,24-14+ |
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| InChIKey | OBGIKOCSRWOLNU-RNIAWFEPSA-N |
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| XLogP | 5.81 |
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| TPSA | 51.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.98 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one (CID 155559906) is (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccccc3Cl)nn2)C/C1=C\c1ccccc1F.
What is the InChIKey of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is OBGIKOCSRWOLNU-RNIAWFEPSA-N. The full InChI is InChI=1S/C29H23ClF2N4O/c30-26-10-4-1-9-22(26)17-36-19-25(33-34-36)18-35-15-23(13-20-7-2-5-11-27(20)31)29(37)24(16-35)14-21-8-3-6-12-28(21)32/h1-14,19H,15-18H2/b23-13+,24-14+.
What are the key properties of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 516.98 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 155559906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).