About 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol (PubChem CID 164883980) has the molecular formula C34H33FN4O
and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol.
Molecular Properties
| Compound Name | 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol |
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| PubChem CID | 164883980 |
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| Molecular Formula | C34H33FN4O |
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| Molecular Weight | 532.66 g/mol |
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| Exact Mass | 532.26 |
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| IUPAC Name | 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol |
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| SMILES | CN1CCC(c2ccc(-c3ccc4c(c3)CN([C@@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1 |
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| InChI | InChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37)/t33-/m1/s1 |
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| InChIKey | HJICFRKVLBLQKX-MGBGTMOVSA-N |
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| XLogP | 6.99 |
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| TPSA | 55.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.66 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol (CID 164883980) is 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol is CN1CCC(c2ccc(-c3ccc4c(c3)CN([C@@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
The InChIKey is HJICFRKVLBLQKX-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37)/t33-/m1/s1.
What are the key properties of 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol has a molecular weight of 532.66 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 164883980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).