About N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide (PubChem CID 59689487) has the molecular formula C26H23ClF2N6O
and a molecular weight of 508.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide |
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| PubChem CID | 59689487 |
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| Molecular Formula | C26H23ClF2N6O |
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| Molecular Weight | 508.96 g/mol |
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| Exact Mass | 508.16 |
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| IUPAC Name | N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide |
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| SMILES | Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2cc(F)cc(F)c2)C1 |
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| InChI | InChI=1S/C26H23ClF2N6O/c1-17-4-2-3-5-23(17)33-25(31-16-30)34-10-11-35(26(36)32-22-8-6-19(27)7-9-22)24(15-34)18-12-20(28)14-21(29)13-18/h2-9,12-14,24H,10-11,15H2,1H3,(H,31,33)(H,32,36) |
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| InChIKey | WWOBEEQOXQGJCE-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 83.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.96 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide (CID 59689487) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2cc(F)cc(F)c2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is WWOBEEQOXQGJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O/c1-17-4-2-3-5-23(17)33-25(31-16-30)34-10-11-35(26(36)32-22-8-6-19(27)7-9-22)24(15-34)18-12-20(28)14-21(29)13-18/h2-9,12-14,24H,10-11,15H2,1H3,(H,31,33)(H,32,36).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59689487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).