About N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 6185614) has the molecular formula C27H25ClF3N2O5P
and a molecular weight of 580.93 g/mol. Its IUPAC name is N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide |
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| PubChem CID | 6185614 |
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| Molecular Formula | C27H25ClF3N2O5P |
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| Molecular Weight | 580.93 g/mol |
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| Exact Mass | 580.11 |
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| IUPAC Name | N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide |
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| SMILES | CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1 |
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| InChI | InChI=1S/C27H25ClF3N2O5P/c1-3-37-39(36,38-4-2)24(18-11-7-5-8-12-18)23(33-25(34)19-13-9-6-10-14-19)26(35)32-22-16-15-20(17-21(22)28)27(29,30)31/h5-17H,3-4H2,1-2H3,(H,32,35)(H,33,34)/b24-23- |
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| InChIKey | MAFQICLGYKSIAM-VHXPQNKSSA-N |
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| XLogP | 7.36 |
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| TPSA | 93.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.93 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 6185614) is N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is MAFQICLGYKSIAM-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H25ClF3N2O5P/c1-3-37-39(36,38-4-2)24(18-11-7-5-8-12-18)23(33-25(34)19-13-9-6-10-14-19)26(35)32-22-16-15-20(17-21(22)28)27(29,30)31/h5-17H,3-4H2,1-2H3,(H,32,35)(H,33,34)/b24-23-.
What are the key properties of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 580.93 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6185614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).