About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118127384) has the molecular formula C29H27ClF3N3O2
and a molecular weight of 542.00 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone |
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| PubChem CID | 118127384 |
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| Molecular Formula | C29H27ClF3N3O2 |
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| Molecular Weight | 542.00 g/mol |
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| Exact Mass | 541.17 |
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| IUPAC Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone |
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| SMILES | CCOc1ccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)cc1 |
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| InChI | InChI=1S/C29H27ClF3N3O2/c1-4-38-19-9-7-18(8-10-19)20-11-6-17(2)14-21(20)26(37)36-13-5-12-28(36,3)27-34-24-15-22(29(31,32)33)23(30)16-25(24)35-27/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,34,35)/t28-/m0/s1 |
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| InChIKey | RTWKENFMDMAEQA-NDEPHWFRSA-N |
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| XLogP | 7.76 |
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| TPSA | 58.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.00 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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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]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone (CID 118127384) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone is CCOc1ccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is RTWKENFMDMAEQA-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2/c1-4-38-19-9-7-18(8-10-19)20-11-6-17(2)14-21(20)26(37)36-13-5-12-28(36,3)27-34-24-15-22(29(31,32)33)23(30)16-25(24)35-27/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,34,35)/t28-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 542.00 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-[2-(4-ethoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).