About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 18727823) has the molecular formula C26H24Cl2FN5O3
and a molecular weight of 544.41 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide.
Molecular Properties
| Compound Name | 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide |
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| PubChem CID | 18727823 |
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| Molecular Formula | C26H24Cl2FN5O3 |
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| Molecular Weight | 544.41 g/mol |
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| Exact Mass | 543.12 |
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| IUPAC Name | 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1 |
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| InChI | InChI=1S/C26H24Cl2FN5O3/c1-37-21-13-17(28)12-19(26(36)32-22-8-6-16(27)14-31-22)23(21)33-25(35)18-7-5-15(11-20(18)29)24(30)34-9-3-2-4-10-34/h5-8,11-14,30H,2-4,9-10H2,1H3,(H,33,35)(H,31,32,36)/b30-24- |
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| InChIKey | LNZRVFVOJICRCM-KRUMMXJUSA-N |
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| XLogP | 5.85 |
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| TPSA | 107.41 Ų |
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| H-Bond Donors | 3 |
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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 | 544.41 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide (CID 18727823) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?
The InChIKey is LNZRVFVOJICRCM-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O3/c1-37-21-13-17(28)12-19(26(36)32-22-8-6-16(27)14-31-22)23(21)33-25(35)18-7-5-15(11-20(18)29)24(30)34-9-3-2-4-10-34/h5-8,11-14,30H,2-4,9-10H2,1H3,(H,33,35)(H,31,32,36)/b30-24-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 544.41 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 18727823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).