About (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 167312183) has the molecular formula C27H30BrF3N4O2
and a molecular weight of 579.46 g/mol. Its IUPAC name is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.
Molecular Properties
| Compound Name | (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one |
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| PubChem CID | 167312183 |
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| Molecular Formula | C27H30BrF3N4O2 |
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| Molecular Weight | 579.46 g/mol |
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| Exact Mass | 578.15 |
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| IUPAC Name | (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one |
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| SMILES | CCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1 |
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| InChI | InChI=1S/C27H30BrF3N4O2/c1-2-3-4-6-23-17-35(22-7-5-8-25(13-22)37-27(29,30)31)26(36)18-33(23)16-24-14-32-19-34(24)15-20-9-11-21(28)12-10-20/h5,7-14,19,23H,2-4,6,15-18H2,1H3/t23-/m0/s1 |
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| InChIKey | QAGCNFGATJLWMQ-QHCPKHFHSA-N |
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| XLogP | 6.39 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.46 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| 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 (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (CID 167312183) is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.
What is the SMILES notation for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The canonical SMILES for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is CCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1.
What is the InChIKey of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
The InChIKey is QAGCNFGATJLWMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30BrF3N4O2/c1-2-3-4-6-23-17-35(22-7-5-8-25(13-22)37-27(29,30)31)26(36)18-33(23)16-24-14-32-19-34(24)15-20-9-11-21(28)12-10-20/h5,7-14,19,23H,2-4,6,15-18H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?
(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 579.46 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 167312183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).