About 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759076) has the molecular formula C22H23F3N4O2S2
and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid |
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| PubChem CID | 59759076 |
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| Molecular Formula | C22H23F3N4O2S2 |
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| Molecular Weight | 496.58 g/mol |
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| Exact Mass | 496.12 |
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| IUPAC Name | 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid |
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| SMILES | CCc1cnc(N(Cc2ccc(C(F)(F)F)cc2)Cc2csc(SC(C)(C)C(=O)O)n2)nc1 |
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| InChI | InChI=1S/C22H23F3N4O2S2/c1-4-14-9-26-19(27-10-14)29(11-15-5-7-16(8-6-15)22(23,24)25)12-17-13-32-20(28-17)33-21(2,3)18(30)31/h5-10,13H,4,11-12H2,1-3H3,(H,30,31) |
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| InChIKey | QWFXLPYUPSQOHR-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 79.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.58 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759076) is 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(Cc2ccc(C(F)(F)F)cc2)Cc2csc(SC(C)(C)C(=O)O)n2)nc1.
What is the InChIKey of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is QWFXLPYUPSQOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S2/c1-4-14-9-26-19(27-10-14)29(11-15-5-7-16(8-6-15)22(23,24)25)12-17-13-32-20(28-17)33-21(2,3)18(30)31/h5-10,13H,4,11-12H2,1-3H3,(H,30,31).
What are the key properties of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 496.58 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).