About N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (PubChem CID 155542347) has the molecular formula C32H30FN5O4
and a molecular weight of 567.62 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
Molecular Properties
| Compound Name | N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide |
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| PubChem CID | 155542347 |
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| Molecular Formula | C32H30FN5O4 |
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| Molecular Weight | 567.62 g/mol |
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| Exact Mass | 567.23 |
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| IUPAC Name | N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide |
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| SMILES | O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(F)cc4)nn3)cc2oc1=O |
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| InChI | InChI=1S/C32H30FN5O4/c33-25-9-6-23(7-10-25)19-38-20-27(35-36-38)21-41-28-11-8-24-16-29(32(40)42-30(24)17-28)31(39)34-26-12-14-37(15-13-26)18-22-4-2-1-3-5-22/h1-11,16-17,20,26H,12-15,18-19,21H2,(H,34,39) |
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| InChIKey | BOPAMJRVVKZBQK-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 102.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 567.62 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (CID 155542347) is N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(F)cc4)nn3)cc2oc1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The InChIKey is BOPAMJRVVKZBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4/c33-25-9-6-23(7-10-25)19-38-20-27(35-36-38)21-41-28-11-8-24-16-29(32(40)42-30(24)17-28)31(39)34-26-12-14-37(15-13-26)18-22-4-2-1-3-5-22/h1-11,16-17,20,26H,12-15,18-19,21H2,(H,34,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155542347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).