About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127388) has the molecular formula C22H17ClF4N6O
and a molecular weight of 492.86 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 118127388 |
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| Molecular Formula | C22H17ClF4N6O |
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| Molecular Weight | 492.86 g/mol |
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| Exact Mass | 492.11 |
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| IUPAC Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone |
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| SMILES | C[C@@]1(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1 |
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| InChI | InChI=1S/C22H17ClF4N6O/c1-21(20-30-16-10-14(22(25,26)27)15(23)11-17(16)31-20)5-2-8-32(21)19(34)13-9-12(24)3-4-18(13)33-28-6-7-29-33/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,30,31)/t21-/m0/s1 |
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| InChIKey | JELJIYGZOWMDMG-NRFANRHFSA-N |
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| XLogP | 5.11 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.86 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 118127388) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is C[C@@]1(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JELJIYGZOWMDMG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17ClF4N6O/c1-21(20-30-16-10-14(22(25,26)27)15(23)11-17(16)31-20)5-2-8-32(21)19(34)13-9-12(24)3-4-18(13)33-28-6-7-29-33/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 492.86 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).