About 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide (PubChem CID 22629509) has the molecular formula C22H20F3N5O2
and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide.
Molecular Properties
| Compound Name | 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide |
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| PubChem CID | 22629509 |
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| Molecular Formula | C22H20F3N5O2 |
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| Molecular Weight | 443.43 g/mol |
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| Exact Mass | 443.16 |
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| IUPAC Name | 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide |
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| SMILES | N/C(=N\c1ccccc1)N1CCN(/C=C2\N=C(c3ccccc3C(F)(F)F)OC2=O)CC1 |
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| InChI | InChI=1S/C22H20F3N5O2/c23-22(24,25)17-9-5-4-8-16(17)19-28-18(20(31)32-19)14-29-10-12-30(13-11-29)21(26)27-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,26,27)/b18-14- |
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| InChIKey | LXKXDQNYITUVGL-JXAWBTAJSA-N |
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| XLogP | 3.11 |
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| TPSA | 83.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 443.43 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide (CID 22629509) is 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide is N/C(=N\c1ccccc1)N1CCN(/C=C2\N=C(c3ccccc3C(F)(F)F)OC2=O)CC1.
What is the InChIKey of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
The InChIKey is LXKXDQNYITUVGL-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)17-9-5-4-8-16(17)19-28-18(20(31)32-19)14-29-10-12-30(13-11-29)21(26)27-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,26,27)/b18-14-.
What are the key properties of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide has a molecular weight of 443.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 22629509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).