About N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride
N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride (PubChem CID 68747694) has the molecular formula C25H28Cl3F2N5
and a molecular weight of 542.89 g/mol. Its IUPAC name is N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride.
Molecular Properties
| Compound Name | N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride |
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| PubChem CID | 68747694 |
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| Molecular Formula | C25H28Cl3F2N5 |
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| Molecular Weight | 542.89 g/mol |
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| Exact Mass | 541.14 |
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| IUPAC Name | N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride |
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| SMILES | Cl.Cl.Cl.Fc1ccc(CN(Cc2cc(-c3ccc4n[nH]nc4c3)ccc2F)C[C@H]2CCCN2)cc1 |
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| InChI | InChI=1S/C25H25F2N5.3ClH/c26-21-7-3-17(4-8-21)14-32(16-22-2-1-11-28-22)15-20-12-18(5-9-23(20)27)19-6-10-24-25(13-19)30-31-29-24;;;/h3-10,12-13,22,28H,1-2,11,14-16H2,(H,29,30,31);3*1H/t22-;;;/m1.../s1 |
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| InChIKey | MHSMFPXNJWURGK-YJZWPAEXSA-N |
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| XLogP | 5.92 |
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| TPSA | 56.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.89 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride?
The IUPAC name of N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride (CID 68747694) is N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride.
What is the SMILES notation for N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride?
The canonical SMILES for N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride is Cl.Cl.Cl.Fc1ccc(CN(Cc2cc(-c3ccc4n[nH]nc4c3)ccc2F)C[C@H]2CCCN2)cc1.
What is the InChIKey of N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride?
The InChIKey is MHSMFPXNJWURGK-YJZWPAEXSA-N. The full InChI is InChI=1S/C25H25F2N5.3ClH/c26-21-7-3-17(4-8-21)14-32(16-22-2-1-11-28-22)15-20-12-18(5-9-23(20)27)19-6-10-24-25(13-19)30-31-29-24;;;/h3-10,12-13,22,28H,1-2,11,14-16H2,(H,29,30,31);3*1H/t22-;;;/m1.../s1.
What are the key properties of N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride?
N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride has a molecular weight of 542.89 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride is sourced from PubChem (CID 68747694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).