About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 146455943) has the molecular formula C22H26F3N5O3
and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide.
Molecular Properties
| Compound Name | 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide |
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| PubChem CID | 146455943 |
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| Molecular Formula | C22H26F3N5O3 |
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| Molecular Weight | 465.48 g/mol |
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| Exact Mass | 465.20 |
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| IUPAC Name | 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide |
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| SMILES | [H]/N=C1\OCCN1Cc1cc(C(=O)NCC2CCCO2)cc(-c2cn(CC)nc2C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H26F3N5O3/c1-2-30-13-18(19(28-30)22(23,24)25)15-8-14(12-29-5-7-33-21(29)26)9-16(10-15)20(31)27-11-17-4-3-6-32-17/h8-10,13,17,26H,2-7,11-12H2,1H3,(H,27,31)/b26-21- |
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| InChIKey | XNZLNPLIUJBCMN-QLYXXIJNSA-N |
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| XLogP | 3.26 |
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| TPSA | 92.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 465.48 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 146455943) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)NCC2CCCO2)cc(-c2cn(CC)nc2C(F)(F)F)c1.
What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is XNZLNPLIUJBCMN-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-2-30-13-18(19(28-30)22(23,24)25)15-8-14(12-29-5-7-33-21(29)26)9-16(10-15)20(31)27-11-17-4-3-6-32-17/h8-10,13,17,26H,2-7,11-12H2,1H3,(H,27,31)/b26-21-.
What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 465.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 146455943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).