About [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
[(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone (PubChem CID 118127048) has the molecular formula C24H22ClF3N6O3
and a molecular weight of 534.93 g/mol. Its IUPAC name is [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone.
Molecular Properties
| Compound Name | [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone |
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| PubChem CID | 118127048 |
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| Molecular Formula | C24H22ClF3N6O3 |
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| Molecular Weight | 534.93 g/mol |
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| Exact Mass | 534.14 |
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| IUPAC Name | [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone |
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| SMILES | CO[C@H]1CN(C(=O)c2cc(OC(F)(F)F)ccc2-n2nccn2)C(C)(c2nc3c(C)c(Cl)ccc3[nH]2)C1 |
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| InChI | InChI=1S/C24H22ClF3N6O3/c1-13-17(25)5-6-18-20(13)32-22(31-18)23(2)11-15(36-3)12-33(23)21(35)16-10-14(37-24(26,27)28)4-7-19(16)34-29-8-9-30-34/h4-10,15H,11-12H2,1-3H3,(H,31,32)/t15-,23?/m1/s1 |
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| InChIKey | JKAQEFIPJYJNQX-NKTHEXPSSA-N |
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| XLogP | 4.78 |
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| TPSA | 98.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.93 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone (CID 118127048) is [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone is CO[C@H]1CN(C(=O)c2cc(OC(F)(F)F)ccc2-n2nccn2)C(C)(c2nc3c(C)c(Cl)ccc3[nH]2)C1.
What is the InChIKey of [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
The InChIKey is JKAQEFIPJYJNQX-NKTHEXPSSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3/c1-13-17(25)5-6-18-20(13)32-22(31-18)23(2)11-15(36-3)12-33(23)21(35)16-10-14(37-24(26,27)28)4-7-19(16)34-29-8-9-30-34/h4-10,15H,11-12H2,1-3H3,(H,31,32)/t15-,23?/m1/s1.
What are the key properties of [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
[(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone has a molecular weight of 534.93 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 118127048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).