About 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 24834391) has the molecular formula C31H31F3N4O4S
and a molecular weight of 612.67 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide |
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| PubChem CID | 24834391 |
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| Molecular Formula | C31H31F3N4O4S |
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| Molecular Weight | 612.67 g/mol |
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| Exact Mass | 612.20 |
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| IUPAC Name | 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide |
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| SMILES | CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCC(c3ccccc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1 |
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| InChI | InChI=1S/C24H23F3N4O.C7H8O3S/c1-30(22(32)19-7-9-20(10-8-19)24(25,26)27)21-11-14-28-23(29-21)31-15-12-18(13-16-31)17-5-3-2-4-6-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14,18H,12-13,15-16H2,1H3;2-5H,1H3,(H,8,9,10) |
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| InChIKey | DGEZZCWGCWPTSX-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 103.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.67 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide (CID 24834391) is 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCC(c3ccccc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DGEZZCWGCWPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O.C7H8O3S/c1-30(22(32)19-7-9-20(10-8-19)24(25,26)27)21-11-14-28-23(29-21)31-15-12-18(13-16-31)17-5-3-2-4-6-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14,18H,12-13,15-16H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 612.67 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24834391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).