About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methoxyphenyl)phenyl]methanone
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methoxyphenyl)phenyl]methanone (PubChem CID 118127015) has the molecular formula C28H27ClFN3O3
and a molecular weight of 507.99 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-methoxyphenyl)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-methoxyphenyl)phenyl]methanone |
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| PubChem CID | 118127015 |
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| Molecular Formula | C28H27ClFN3O3 |
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| Molecular Weight | 507.99 g/mol |
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| Exact Mass | 507.17 |
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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-methoxyphenyl)phenyl]methanone |
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| SMILES | COc1cccc(-c2ccc(OC)c(F)c2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 |
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| InChI | InChI=1S/C28H27ClFN3O3/c1-16-20(29)10-11-21-25(16)32-27(31-21)28(2)13-6-14-33(28)26(34)23-19(9-12-22(36-4)24(23)30)17-7-5-8-18(15-17)35-3/h5,7-12,15H,6,13-14H2,1-4H3,(H,31,32)/t28-/m0/s1 |
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| InChIKey | WVEINRJKPLRHFY-NDEPHWFRSA-N |
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| XLogP | 6.50 |
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| TPSA | 67.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 507.99 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methoxyphenyl)phenyl]methanone with MolForge
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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-methoxyphenyl)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-methoxyphenyl)phenyl]methanone (CID 118127015) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)phenyl]methanone is COc1cccc(-c2ccc(OC)c(F)c2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.
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-methoxyphenyl)phenyl]methanone?
The InChIKey is WVEINRJKPLRHFY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c1-16-20(29)10-11-21-25(16)32-27(31-21)28(2)13-6-14-33(28)26(34)23-19(9-12-22(36-4)24(23)30)17-7-5-8-18(15-17)35-3/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-methoxyphenyl)phenyl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 507.99 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 118127015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).