About [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127242) has the molecular formula C23H19ClF4N6O
and a molecular weight of 506.89 g/mol. Its IUPAC name is [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 118127242 |
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| Molecular Formula | C23H19ClF4N6O |
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| Molecular Weight | 506.89 g/mol |
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| Exact Mass | 506.12 |
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| IUPAC Name | [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone |
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| SMILES | Cc1ccc(-n2nccn2)c(C(=O)N2CCCC2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1F |
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| InChI | InChI=1S/C23H19ClF4N6O/c1-12-4-5-17(34-29-7-8-30-34)18(19(12)25)20(35)33-9-3-6-22(33,2)21-31-15-10-13(23(26,27)28)14(24)11-16(15)32-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,31,32) |
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| InChIKey | PFZCJMHTXHMVCO-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 79.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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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 | 506.89 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 118127242) is [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1F.
What is the InChIKey of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is PFZCJMHTXHMVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O/c1-12-4-5-17(34-29-7-8-30-34)18(19(12)25)20(35)33-9-3-6-22(33,2)21-31-15-10-13(23(26,27)28)14(24)11-16(15)32-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,31,32).
What are the key properties of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 506.89 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).