About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 87872776) has the molecular formula C22H16F7N3O4S
and a molecular weight of 551.44 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide |
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| PubChem CID | 87872776 |
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| Molecular Formula | C22H16F7N3O4S |
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| Molecular Weight | 551.44 g/mol |
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| Exact Mass | 551.07 |
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| IUPAC Name | N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide |
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| SMILES | O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)cs1 |
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| InChI | InChI=1S/C22H16F7N3O4S/c23-16-6-1-12(7-15(16)21(24,25)26)8-31-20(34)17-11-37-19(32-17)9-30-18(33)10-35-13-2-4-14(5-3-13)36-22(27,28)29/h1-7,11H,8-10H2,(H,30,33)(H,31,34) |
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| InChIKey | OHQREVFKMAQSHZ-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 89.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.44 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 87872776) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)cs1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OHQREVFKMAQSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N3O4S/c23-16-6-1-12(7-15(16)21(24,25)26)8-31-20(34)17-11-37-19(32-17)9-30-18(33)10-35-13-2-4-14(5-3-13)36-22(27,28)29/h1-7,11H,8-10H2,(H,30,33)(H,31,34).
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 551.44 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87872776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).