About 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile (PubChem CID 11192244) has the molecular formula C32H34ClFN4O2
and a molecular weight of 561.10 g/mol. Its IUPAC name is 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile |
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| PubChem CID | 11192244 |
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| Molecular Formula | C32H34ClFN4O2 |
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| Molecular Weight | 561.10 g/mol |
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| Exact Mass | 560.24 |
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| IUPAC Name | 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile |
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| SMILES | N#Cc1cccc(-c2ccc(C(OCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CCCCCO)CC3)cc2)c1 |
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| InChI | InChI=1S/C32H34ClFN4O2/c33-27-18-29-30(19-28(27)34)37-31(36-29)21-40-32(25-11-14-38(15-12-25)13-2-1-3-16-39)24-9-7-23(8-10-24)26-6-4-5-22(17-26)20-35/h4-10,17-19,25,32,39H,1-3,11-16,21H2,(H,36,37) |
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| InChIKey | AGOIEYRFJZYARS-UHFFFAOYSA-N |
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| XLogP | 7.03 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 561.10 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile (CID 11192244) is 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(OCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CCCCCO)CC3)cc2)c1.
What is the InChIKey of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
The InChIKey is AGOIEYRFJZYARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O2/c33-27-18-29-30(19-28(27)34)37-31(36-29)21-40-32(25-11-14-38(15-12-25)13-2-1-3-16-39)24-9-7-23(8-10-24)26-6-4-5-22(17-26)20-35/h4-10,17-19,25,32,39H,1-3,11-16,21H2,(H,36,37).
What are the key properties of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile has a molecular weight of 561.10 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11192244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).