About [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
[4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58837233) has the molecular formula C26H26F4N4O2
and a molecular weight of 502.51 g/mol. Its IUPAC name is [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone |
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| PubChem CID | 58837233 |
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| Molecular Formula | C26H26F4N4O2 |
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| Molecular Weight | 502.51 g/mol |
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| Exact Mass | 502.20 |
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| IUPAC Name | [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone |
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| SMILES | CC1CN(C(=O)c2ccc(-c3cnc(N)c(COc4cc(F)ccc4C(F)(F)F)c3)cc2)CC(C)N1 |
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| InChI | InChI=1S/C26H26F4N4O2/c1-15-12-34(13-16(2)33-15)25(35)18-5-3-17(4-6-18)19-9-20(24(31)32-11-19)14-36-23-10-21(27)7-8-22(23)26(28,29)30/h3-11,15-16,33H,12-14H2,1-2H3,(H2,31,32) |
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| InChIKey | YWSPYYWZOLWJOT-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.51 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58837233) is [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(COc4cc(F)ccc4C(F)(F)F)c3)cc2)CC(C)N1.
What is the InChIKey of [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is YWSPYYWZOLWJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-15-12-34(13-16(2)33-15)25(35)18-5-3-17(4-6-18)19-9-20(24(31)32-11-19)14-36-23-10-21(27)7-8-22(23)26(28,29)30/h3-11,15-16,33H,12-14H2,1-2H3,(H2,31,32).
What are the key properties of [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 502.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58837233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).