About tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate
tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate (PubChem CID 123753049) has the molecular formula C28H32F3N3O4
and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate |
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| PubChem CID | 123753049 |
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| Molecular Formula | C28H32F3N3O4 |
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| Molecular Weight | 531.58 g/mol |
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| Exact Mass | 531.23 |
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| IUPAC Name | tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate |
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| SMILES | CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)OC(C)(C)C)c2cccc(OC)c12)C(=O)C1CC1 |
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| InChI | InChI=1S/C28H32F3N3O4/c1-6-33(26(36)17-10-11-17)15-18-14-19(28(29,30)31)12-13-20(18)25-24-21(8-7-9-22(24)37-5)34(32-25)16-23(35)38-27(2,3)4/h7-9,12-14,17H,6,10-11,15-16H2,1-5H3 |
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| InChIKey | XPWDYBZYRXYJSM-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 73.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.58 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate (CID 123753049) is tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)OC(C)(C)C)c2cccc(OC)c12)C(=O)C1CC1.
What is the InChIKey of tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate?
The InChIKey is XPWDYBZYRXYJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-6-33(26(36)17-10-11-17)15-18-14-19(28(29,30)31)12-13-20(18)25-24-21(8-7-9-22(24)37-5)34(32-25)16-23(35)38-27(2,3)4/h7-9,12-14,17H,6,10-11,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate?
tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate has a molecular weight of 531.58 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetate is sourced from PubChem (CID 123753049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).