About N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide
N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide (PubChem CID 174363487) has the molecular formula C28H22ClFN4O3
and a molecular weight of 516.96 g/mol. Its IUPAC name is N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide.
Molecular Properties
| Compound Name | N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide |
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| PubChem CID | 174363487 |
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| Molecular Formula | C28H22ClFN4O3 |
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| Molecular Weight | 516.96 g/mol |
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| Exact Mass | 516.14 |
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| IUPAC Name | N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide |
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| SMILES | [H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NCC#N)C1(c2cccc(-c3ccc(F)cc3)c2Cl)CC1 |
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| InChI | InChI=1S/C28H22ClFN4O3/c29-23-20(17-8-10-19(30)11-9-17)6-3-7-22(23)28(12-13-28)25(32)24(35)21-5-2-1-4-18(21)16-34-27(37)26(36)33-15-14-31/h1-11,32H,12-13,15-16H2,(H,33,36)(H,34,37)/b32-25+ |
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| InChIKey | DWDHSRSHOTUIPE-WGPBWIAQSA-N |
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| XLogP | 4.34 |
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| TPSA | 122.91 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.96 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
The IUPAC name of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide (CID 174363487) is N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide.
What is the SMILES notation for N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
The canonical SMILES for N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide is [H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NCC#N)C1(c2cccc(-c3ccc(F)cc3)c2Cl)CC1.
What is the InChIKey of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
The InChIKey is DWDHSRSHOTUIPE-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H22ClFN4O3/c29-23-20(17-8-10-19(30)11-9-17)6-3-7-22(23)28(12-13-28)25(32)24(35)21-5-2-1-4-18(21)16-34-27(37)26(36)33-15-14-31/h1-11,32H,12-13,15-16H2,(H,33,36)(H,34,37)/b32-25+.
What are the key properties of N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide?
N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide has a molecular weight of 516.96 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide is sourced from PubChem (CID 174363487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).