About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone (PubChem CID 118127634) has the molecular formula C28H27ClFN3O2
and a molecular weight of 491.99 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone |
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| PubChem CID | 118127634 |
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| Molecular Formula | C28H27ClFN3O2 |
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| Molecular Weight | 491.99 g/mol |
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| Exact Mass | 491.18 |
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| IUPAC Name | [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone |
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| SMILES | COc1ccc(-c2cccc(C)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F |
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| InChI | InChI=1S/C28H27ClFN3O2/c1-16-7-5-8-18(15-16)19-9-12-22(35-4)24(30)23(19)26(34)33-14-6-13-28(33,3)27-31-21-11-10-20(29)17(2)25(21)32-27/h5,7-12,15H,6,13-14H2,1-4H3,(H,31,32)/t28-/m0/s1 |
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| InChIKey | LGLCYSWMISWOJF-NDEPHWFRSA-N |
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| XLogP | 6.80 |
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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 | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.99 |
| LogP ≤ 5 | 6.80 |
| 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-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone (CID 118127634) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone is COc1ccc(-c2cccc(C)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone?
The InChIKey is LGLCYSWMISWOJF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c1-16-7-5-8-18(15-16)19-9-12-22(35-4)24(30)23(19)26(34)33-14-6-13-28(33,3)27-31-21-11-10-20(29)17(2)25(21)32-27/h5,7-12,15H,6,13-14H2,1-4H3,(H,31,32)/t28-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone has a molecular weight of 491.99 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methylphenyl)phenyl]methanone is sourced from PubChem (CID 118127634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).