About N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide
N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide (PubChem CID 68781588) has the molecular formula C27H32Cl2F3N3O4S
and a molecular weight of 622.54 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide.
Molecular Properties
| Compound Name | N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide |
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| PubChem CID | 68781588 |
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| Molecular Formula | C27H32Cl2F3N3O4S |
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| Molecular Weight | 622.54 g/mol |
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| Exact Mass | 621.14 |
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| IUPAC Name | N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide |
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| SMILES | CN(C(=O)COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl)C1CCN(Cc2ccccc2)C1 |
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| InChI | InChI=1S/C27H32Cl2F3N3O4S/c1-33(21-10-12-34(16-21)15-19-7-3-2-4-8-19)25(36)18-39-17-22-9-5-6-11-35(22)40(37,38)26-23(28)13-20(14-24(26)29)27(30,31)32/h2-4,7-8,13-14,21-22H,5-6,9-12,15-18H2,1H3 |
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| InChIKey | YBRLOHGFDKVYNJ-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 70.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.54 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide (CID 68781588) is N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide is CN(C(=O)COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide?
The InChIKey is YBRLOHGFDKVYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F3N3O4S/c1-33(21-10-12-34(16-21)15-19-7-3-2-4-8-19)25(36)18-39-17-22-9-5-6-11-35(22)40(37,38)26-23(28)13-20(14-24(26)29)27(30,31)32/h2-4,7-8,13-14,21-22H,5-6,9-12,15-18H2,1H3.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide?
N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide has a molecular weight of 622.54 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide is sourced from PubChem (CID 68781588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).