About 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile
1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile (PubChem CID 175711818) has the molecular formula C39H42ClN5O
and a molecular weight of 632.25 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile.
Molecular Properties
| Compound Name | 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile |
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| PubChem CID | 175711818 |
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| Molecular Formula | C39H42ClN5O |
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| Molecular Weight | 632.25 g/mol |
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| Exact Mass | 631.31 |
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| IUPAC Name | 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile |
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| SMILES | N#Cc1ccc2c(ccn2CCCCN2CCC(c3cn(-c4ccc(Oc5ccc(Cl)cc5)cc4)c(C4CCCCC4)n3)CC2)c1 |
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| InChI | InChI=1S/C39H42ClN5O/c40-33-9-13-35(14-10-33)46-36-15-11-34(12-16-36)45-28-37(42-39(45)31-6-2-1-3-7-31)30-18-23-43(24-19-30)21-4-5-22-44-25-20-32-26-29(27-41)8-17-38(32)44/h8-17,20,25-26,28,30-31H,1-7,18-19,21-24H2 |
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| InChIKey | QYERXCGAMMNEJA-UHFFFAOYSA-N |
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| XLogP | 9.85 |
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| TPSA | 59.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.25 |
| LogP ≤ 5 | 9.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
The IUPAC name of 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile (CID 175711818) is 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
The canonical SMILES for 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2CCCCN2CCC(c3cn(-c4ccc(Oc5ccc(Cl)cc5)cc4)c(C4CCCCC4)n3)CC2)c1.
What is the InChIKey of 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
The InChIKey is QYERXCGAMMNEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN5O/c40-33-9-13-35(14-10-33)46-36-15-11-34(12-16-36)45-28-37(42-39(45)31-6-2-1-3-7-31)30-18-23-43(24-19-30)21-4-5-22-44-25-20-32-26-29(27-41)8-17-38(32)44/h8-17,20,25-26,28,30-31H,1-7,18-19,21-24H2.
What are the key properties of 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile has a molecular weight of 632.25 g/mol, XLogP of 9.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile is sourced from PubChem (CID 175711818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).