About [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579557) has the molecular formula C31H26F3N3O2
and a molecular weight of 529.56 g/mol. Its IUPAC name is [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 66579557 |
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| Molecular Formula | C31H26F3N3O2 |
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| Molecular Weight | 529.56 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
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| SMILES | O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3cccc(C(F)(F)F)c32)C1 |
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| InChI | InChI=1S/C31H26F3N3O2/c32-31(33,34)25-2-1-3-26-28(25)37(18-19-12-14-36(17-19)30(38)22-8-9-22)29(35-26)21-6-4-20(5-7-21)23-10-11-27-24(16-23)13-15-39-27/h1-7,10-11,13,15-16,19,22H,8-9,12,14,17-18H2/t19-/m0/s1 |
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| InChIKey | OPESEFFZJAXMKP-IBGZPJMESA-N |
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| XLogP | 7.39 |
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| TPSA | 51.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.56 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579557) is [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3cccc(C(F)(F)F)c32)C1.
What is the InChIKey of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is OPESEFFZJAXMKP-IBGZPJMESA-N. The full InChI is InChI=1S/C31H26F3N3O2/c32-31(33,34)25-2-1-3-26-28(25)37(18-19-12-14-36(17-19)30(38)22-8-9-22)29(35-26)21-6-4-20(5-7-21)23-10-11-27-24(16-23)13-15-39-27/h1-7,10-11,13,15-16,19,22H,8-9,12,14,17-18H2/t19-/m0/s1.
What are the key properties of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 529.56 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).