About [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 118127495) has the molecular formula C23H18F6N6O
and a molecular weight of 508.43 g/mol. Its IUPAC name is [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 118127495 |
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| Molecular Formula | C23H18F6N6O |
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| Molecular Weight | 508.43 g/mol |
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| Exact Mass | 508.14 |
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| IUPAC Name | [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone |
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| SMILES | C[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(C(F)(F)F)ccc1-n1nccn1 |
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| InChI | InChI=1S/C23H18F6N6O/c1-21(20-32-16-5-3-14(23(27,28)29)12-17(16)33-20)7-2-10-34(21)19(36)15-11-13(22(24,25)26)4-6-18(15)35-30-8-9-31-35/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,32,33)/t21-/m0/s1 |
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| InChIKey | CUFFIAKNDMLTRT-NRFANRHFSA-N |
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| XLogP | 5.33 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.43 |
| LogP ≤ 5 | 5.33 |
| 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-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (CID 118127495) is [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is C[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(C(F)(F)F)ccc1-n1nccn1.
What is the InChIKey of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is CUFFIAKNDMLTRT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18F6N6O/c1-21(20-32-16-5-3-14(23(27,28)29)12-17(16)33-20)7-2-10-34(21)19(36)15-11-13(22(24,25)26)4-6-18(15)35-30-8-9-31-35/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 508.43 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118127495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).