About N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 118231689) has the molecular formula C31H37F3N2O3S
and a molecular weight of 574.71 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
Molecular Properties
| Compound Name | N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine |
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| PubChem CID | 118231689 |
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| Molecular Formula | C31H37F3N2O3S |
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| Molecular Weight | 574.71 g/mol |
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| Exact Mass | 574.25 |
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| IUPAC Name | N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine |
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| SMILES | Cc1c(CN(CCCOC2CCN(S(C)(=O)=O)C2)CC(c2ccccc2)c2ccccc2)cccc1C(F)(F)F |
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| InChI | InChI=1S/C31H37F3N2O3S/c1-24-27(15-9-16-30(24)31(32,33)34)21-35(18-10-20-39-28-17-19-36(22-28)40(2,37)38)23-29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-16,28-29H,10,17-23H2,1-2H3 |
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| InChIKey | FJLPHGHMTGELFG-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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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 | 574.71 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 118231689) is N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine is Cc1c(CN(CCCOC2CCN(S(C)(=O)=O)C2)CC(c2ccccc2)c2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is FJLPHGHMTGELFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O3S/c1-24-27(15-9-16-30(24)31(32,33)34)21-35(18-10-20-39-28-17-19-36(22-28)40(2,37)38)23-29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-16,28-29H,10,17-23H2,1-2H3.
What are the key properties of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 574.71 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-3-(1-methylsulfonylpyrrolidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 118231689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).