About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 72695100) has the molecular formula C23H20ClF3N6O
and a molecular weight of 488.90 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 72695100 |
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| Molecular Formula | C23H20ClF3N6O |
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| Molecular Weight | 488.90 g/mol |
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| Exact Mass | 488.13 |
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| IUPAC Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone |
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| SMILES | Cc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c(-n2nccn2)c1 |
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| InChI | InChI=1S/C23H20ClF3N6O/c1-13-4-5-14(19(10-13)33-28-7-8-29-33)20(34)32-9-3-6-22(32,2)21-30-17-11-15(23(25,26)27)16(24)12-18(17)31-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,30,31)/t22-/m0/s1 |
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| InChIKey | UFYOBMRLIYNTDM-QFIPXVFZSA-N |
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| XLogP | 5.28 |
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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 | 488.90 |
| LogP ≤ 5 | 5.28 |
| 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]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 72695100) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-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]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c(-n2nccn2)c1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UFYOBMRLIYNTDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20ClF3N6O/c1-13-4-5-14(19(10-13)33-28-7-8-29-33)20(34)32-9-3-6-22(32,2)21-30-17-11-15(23(25,26)27)16(24)12-18(17)31-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 488.90 g/mol, XLogP of 5.28, 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]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 72695100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).