About 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 11570727) has the molecular formula C35H37F3N4O2
and a molecular weight of 602.70 g/mol. Its IUPAC name is 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one |
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| PubChem CID | 11570727 |
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| Molecular Formula | C35H37F3N4O2 |
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| Molecular Weight | 602.70 g/mol |
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| Exact Mass | 602.29 |
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| IUPAC Name | 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one |
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| SMILES | Cc1cc(CN2CCC(CCCc3ccc(-n4ccnc4)cc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 |
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| InChI | InChI=1S/C35H37F3N4O2/c1-25-19-29(20-30-23-42(34(43)33(25)30)22-28-7-11-32(12-8-28)44-35(36,37)38)21-40-16-13-27(14-17-40)4-2-3-26-5-9-31(10-6-26)41-18-15-39-24-41/h5-12,15,18-20,24,27H,2-4,13-14,16-17,21-23H2,1H3 |
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| InChIKey | MPVPIQIAGJORKK-UHFFFAOYSA-N |
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| XLogP | 7.47 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.70 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 11570727) is 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(CN2CCC(CCCc3ccc(-n4ccnc4)cc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is MPVPIQIAGJORKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O2/c1-25-19-29(20-30-23-42(34(43)33(25)30)22-28-7-11-32(12-8-28)44-35(36,37)38)21-40-16-13-27(14-17-40)4-2-3-26-5-9-31(10-6-26)41-18-15-39-24-41/h5-12,15,18-20,24,27H,2-4,13-14,16-17,21-23H2,1H3.
What are the key properties of 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 602.70 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(4-imidazol-1-ylphenyl)propyl]piperidin-1-yl]methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11570727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).