About [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 118127035) has the molecular formula C30H32FN3O
and a molecular weight of 469.60 g/mol. Its IUPAC name is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone |
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| PubChem CID | 118127035 |
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| Molecular Formula | C30H32FN3O |
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| Molecular Weight | 469.60 g/mol |
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| Exact Mass | 469.25 |
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| IUPAC Name | [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone |
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| SMILES | CCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(F)c2)nc2cc(C)c(C)cc21 |
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| InChI | InChI=1S/C30H32FN3O/c1-6-33-27-17-21(4)20(3)16-26(27)32-29(33)30(5)13-8-14-34(30)28(35)25-15-19(2)11-12-24(25)22-9-7-10-23(31)18-22/h7,9-12,15-18H,6,8,13-14H2,1-5H3/t30-/m0/s1 |
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| InChIKey | YWNGORXGUYZZDF-PMERELPUSA-N |
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| XLogP | 6.94 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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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 | 469.60 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (CID 118127035) is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is CCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(F)c2)nc2cc(C)c(C)cc21.
What is the InChIKey of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is YWNGORXGUYZZDF-PMERELPUSA-N. The full InChI is InChI=1S/C30H32FN3O/c1-6-33-27-17-21(4)20(3)16-26(27)32-29(33)30(5)13-8-14-34(30)28(35)25-15-19(2)11-12-24(25)22-9-7-10-23(31)18-22/h7,9-12,15-18H,6,8,13-14H2,1-5H3/t30-/m0/s1.
What are the key properties of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone has a molecular weight of 469.60 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).