About (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid
(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 87837424) has the molecular formula C21H22F3N4O2+
and a molecular weight of 419.43 g/mol. Its IUPAC name is (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid |
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| PubChem CID | 87837424 |
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| Molecular Formula | C21H22F3N4O2+ |
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| Molecular Weight | 419.43 g/mol |
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| Exact Mass | 419.17 |
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| IUPAC Name | (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid |
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| SMILES | C[N+]1(Cc2cccc(C(F)(F)F)c2)CCC(n2c(N)nc3ccccc32)[C@H]1C(=O)O |
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| InChI | InChI=1S/C21H21F3N4O2/c1-28(12-13-5-4-6-14(11-13)21(22,23)24)10-9-17(18(28)19(29)30)27-16-8-3-2-7-15(16)26-20(27)25/h2-8,11,17-18H,9-10,12H2,1H3,(H2-,25,26,29,30)/p+1/t17?,18-,28?/m0/s1 |
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| InChIKey | NFIKPLZTADNVSL-PBRZOGGKSA-O |
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| XLogP | 3.68 |
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| TPSA | 81.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 419.43 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid (CID 87837424) is (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid is C[N+]1(Cc2cccc(C(F)(F)F)c2)CCC(n2c(N)nc3ccccc32)[C@H]1C(=O)O.
What is the InChIKey of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is NFIKPLZTADNVSL-PBRZOGGKSA-O. The full InChI is InChI=1S/C21H21F3N4O2/c1-28(12-13-5-4-6-14(11-13)21(22,23)24)10-9-17(18(28)19(29)30)27-16-8-3-2-7-15(16)26-20(27)25/h2-8,11,17-18H,9-10,12H2,1H3,(H2-,25,26,29,30)/p+1/t17?,18-,28?/m0/s1.
What are the key properties of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 87837424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).