About [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
[(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118127083) has the molecular formula C31H34FN3O2
and a molecular weight of 499.63 g/mol. Its IUPAC name is [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone |
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| PubChem CID | 118127083 |
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| Molecular Formula | C31H34FN3O2 |
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| Molecular Weight | 499.63 g/mol |
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| Exact Mass | 499.26 |
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| IUPAC Name | [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone |
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| SMILES | COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CCF)c1 |
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| InChI | InChI=1S/C31H34FN3O2/c1-20-10-11-25(23-8-6-9-24(19-23)37-5)26(16-20)29(36)35-14-7-12-31(35,4)30-33-27-17-21(2)22(3)18-28(27)34(30)15-13-32/h6,8-11,16-19H,7,12-15H2,1-5H3/t31-/m0/s1 |
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| InChIKey | GMGQBQVXQMNYFZ-HKBQPEDESA-N |
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| XLogP | 6.76 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 499.63 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (CID 118127083) is [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CCF)c1.
What is the InChIKey of [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is GMGQBQVXQMNYFZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-20-10-11-25(23-8-6-9-24(19-23)37-5)26(16-20)29(36)35-14-7-12-31(35,4)30-33-27-17-21(2)22(3)18-28(27)34(30)15-13-32/h6,8-11,16-19H,7,12-15H2,1-5H3/t31-/m0/s1.
What are the key properties of [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 499.63 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[1-(2-fluoroethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).