About 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 165416316) has the molecular formula C27H27F4N5O2
and a molecular weight of 529.54 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile |
|---|
| PubChem CID | 165416316 |
|---|
| Molecular Formula | C27H27F4N5O2 |
|---|
| Molecular Weight | 529.54 g/mol |
|---|
| Exact Mass | 529.21 |
|---|
| IUPAC Name | 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile |
|---|
| SMILES | CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)c(F)c1 |
|---|
| InChI | InChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1 |
|---|
| InChIKey | WRNSPFWIUHUJNC-QFIPXVFZSA-N |
|---|
| XLogP | 5.25 |
|---|
| TPSA | 74.39 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 529.54 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (CID 165416316) is 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is WRNSPFWIUHUJNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 529.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 165416316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).