About 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide (PubChem CID 129055041) has the molecular formula C24H27F3N4O3S
and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide.
Molecular Properties
| Compound Name | 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide |
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| PubChem CID | 129055041 |
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| Molecular Formula | C24H27F3N4O3S |
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| Molecular Weight | 508.57 g/mol |
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| Exact Mass | 508.18 |
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| IUPAC Name | 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide |
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| SMILES | COc1ccc(C(NC(=O)Cn2ccc(C(F)(F)F)n2)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C24H27F3N4O3S/c1-34-18-9-5-16(6-10-18)22(23(33)28-17-7-11-19(12-8-17)35(2,3)4)29-21(32)15-31-14-13-20(30-31)24(25,26)27/h5-14,22H,15H2,1-4H3,(H,28,33)(H,29,32) |
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| InChIKey | VIVWGAXMBFFJGU-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 85.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.57 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide (CID 129055041) is 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide is COc1ccc(C(NC(=O)Cn2ccc(C(F)(F)F)n2)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide?
The InChIKey is VIVWGAXMBFFJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-34-18-9-5-16(6-10-18)22(23(33)28-17-7-11-19(12-8-17)35(2,3)4)29-21(32)15-31-14-13-20(30-31)24(25,26)27/h5-14,22H,15H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide?
2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide has a molecular weight of 508.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 129055041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).