About N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide
N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 46063119) has the molecular formula C29H30F4N2O2
and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide |
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| PubChem CID | 46063119 |
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| Molecular Formula | C29H30F4N2O2 |
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| Molecular Weight | 514.56 g/mol |
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| Exact Mass | 514.22 |
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| IUPAC Name | N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide |
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| SMILES | COc1ccc(C2CN(Cc3ccc(C(F)(F)F)cc3)CC2CN(Cc2ccc(F)cc2)C(C)=O)cc1 |
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| InChI | InChI=1S/C29H30F4N2O2/c1-20(36)35(16-22-5-11-26(30)12-6-22)18-24-17-34(15-21-3-9-25(10-4-21)29(31,32)33)19-28(24)23-7-13-27(37-2)14-8-23/h3-14,24,28H,15-19H2,1-2H3 |
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| InChIKey | XATDTIHUKUFJHF-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 514.56 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide (CID 46063119) is N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide is COc1ccc(C2CN(Cc3ccc(C(F)(F)F)cc3)CC2CN(Cc2ccc(F)cc2)C(C)=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is XATDTIHUKUFJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O2/c1-20(36)35(16-22-5-11-26(30)12-6-22)18-24-17-34(15-21-3-9-25(10-4-21)29(31,32)33)19-28(24)23-7-13-27(37-2)14-8-23/h3-14,24,28H,15-19H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide?
N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 514.56 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 46063119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).