About 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 129427944) has the molecular formula C31H35F3N2O
and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide |
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| PubChem CID | 129427944 |
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| Molecular Formula | C31H35F3N2O |
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| Molecular Weight | 508.63 g/mol |
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| Exact Mass | 508.27 |
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| IUPAC Name | 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide |
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| SMILES | Cc1ccc(C(=O)N(CC(C)C)C[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2c2ccccc2)cc1 |
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| InChI | InChI=1S/C31H35F3N2O/c1-22(2)17-36(30(37)26-14-12-23(3)13-15-26)20-27-19-35(21-29(27)25-9-5-4-6-10-25)18-24-8-7-11-28(16-24)31(32,33)34/h4-16,22,27,29H,17-21H2,1-3H3/t27-,29+/m1/s1 |
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| InChIKey | SAVYTGWDLKJHKL-PXJZQJOASA-N |
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| XLogP | 7.03 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.63 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide (CID 129427944) is 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide is Cc1ccc(C(=O)N(CC(C)C)C[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is SAVYTGWDLKJHKL-PXJZQJOASA-N. The full InChI is InChI=1S/C31H35F3N2O/c1-22(2)17-36(30(37)26-14-12-23(3)13-15-26)20-27-19-35(21-29(27)25-9-5-4-6-10-25)18-24-8-7-11-28(16-24)31(32,33)34/h4-16,22,27,29H,17-21H2,1-3H3/t27-,29+/m1/s1.
What are the key properties of 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 508.63 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 129427944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).