About 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455204) has the molecular formula C22H27F4N3O5S
and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide |
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| PubChem CID | 89455204 |
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| Molecular Formula | C22H27F4N3O5S |
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| Molecular Weight | 521.53 g/mol |
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| Exact Mass | 521.16 |
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| IUPAC Name | 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide |
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| SMILES | COCCOCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CNS(C)(=O)=O)c(F)c1 |
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| InChI | InChI=1S/C22H27F4N3O5S/c1-14(15-4-5-16(18(23)10-15)12-28-35(3,31)32)21(30)27-11-17-6-7-20(22(24,25)26)29-19(17)13-34-9-8-33-2/h4-7,10,14,28H,8-9,11-13H2,1-3H3,(H,27,30) |
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| InChIKey | LEUPXUNURNELQR-UHFFFAOYSA-N |
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| XLogP | 2.87 |
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| TPSA | 106.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 521.53 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455204) is 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COCCOCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CNS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is LEUPXUNURNELQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N3O5S/c1-14(15-4-5-16(18(23)10-15)12-28-35(3,31)32)21(30)27-11-17-6-7-20(22(24,25)26)29-19(17)13-34-9-8-33-2/h4-7,10,14,28H,8-9,11-13H2,1-3H3,(H,27,30).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 521.53 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).