About 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873765) has the molecular formula C24H31F3N4O4S
and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
Molecular Properties
| Compound Name | 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide |
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| PubChem CID | 58873765 |
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| Molecular Formula | C24H31F3N4O4S |
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| Molecular Weight | 528.60 g/mol |
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| Exact Mass | 528.20 |
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| IUPAC Name | 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide |
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| SMILES | COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1NS(C)(=O)=O |
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| InChI | InChI=1S/C24H31F3N4O4S/c1-15-9-11-31(12-10-15)22-18(6-8-21(29-22)24(25,26)27)14-28-23(32)16(2)17-5-7-19(20(13-17)35-3)30-36(4,33)34/h5-8,13,15-16,30H,9-12,14H2,1-4H3,(H,28,32) |
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| InChIKey | XEMFMJAHAXETJF-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 100.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 528.60 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873765) is 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1NS(C)(=O)=O.
What is the InChIKey of 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is XEMFMJAHAXETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O4S/c1-15-9-11-31(12-10-15)22-18(6-8-21(29-22)24(25,26)27)14-28-23(32)16(2)17-5-7-19(20(13-17)35-3)30-36(4,33)34/h5-8,13,15-16,30H,9-12,14H2,1-4H3,(H,28,32).
What are the key properties of 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 528.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).