About 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine (PubChem CID 142988375) has the molecular formula C23H22ClF3N6O
and a molecular weight of 490.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine.
Molecular Properties
| Compound Name | 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine |
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| PubChem CID | 142988375 |
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| Molecular Formula | C23H22ClF3N6O |
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| Molecular Weight | 490.92 g/mol |
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| Exact Mass | 490.15 |
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| IUPAC Name | 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine |
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| SMILES | [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CN/C(=N/Cc1ccc(Cl)cc1)NC#N)N1CCCC1=O |
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| InChI | InChI=1S/C23H22ClF3N6O/c24-18-9-3-15(4-10-18)12-30-22(32-14-28)31-13-19(33-11-1-2-20(33)34)21(29)16-5-7-17(8-6-16)23(25,26)27/h3-10,19,29H,1-2,11-13H2,(H2,30,31,32)/b29-21+ |
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| InChIKey | ATWXAJXCANLKTC-XHLNEMQHSA-N |
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| XLogP | 3.93 |
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| TPSA | 104.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.92 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine (CID 142988375) is 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CN/C(=N/Cc1ccc(Cl)cc1)NC#N)N1CCCC1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The InChIKey is ATWXAJXCANLKTC-XHLNEMQHSA-N. The full InChI is InChI=1S/C23H22ClF3N6O/c24-18-9-3-15(4-10-18)12-30-22(32-14-28)31-13-19(33-11-1-2-20(33)34)21(29)16-5-7-17(8-6-16)23(25,26)27/h3-10,19,29H,1-2,11-13H2,(H2,30,31,32)/b29-21+.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine has a molecular weight of 490.92 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine is sourced from PubChem (CID 142988375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).