About (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
(E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 44553172) has the molecular formula C29H37F3N2O4
and a molecular weight of 534.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine |
|---|
| PubChem CID | 44553172 |
|---|
| Molecular Formula | C29H37F3N2O4 |
|---|
| Molecular Weight | 534.62 g/mol |
|---|
| Exact Mass | 534.27 |
|---|
| IUPAC Name | (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine |
|---|
| SMILES | CCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.O=C(O)/C=C/C(=O)O |
|---|
| InChI | InChI=1S/C25H33F3N2.C4H4O4/c1-3-4-5-7-22-18-21(11-10-20(22)2)12-13-29-14-16-30(17-15-29)24-9-6-8-23(19-24)25(26,27)28;5-3(6)1-2-4(7)8/h6,8-11,18-19H,3-5,7,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
|---|
| InChIKey | BYENOFIWNSNPRO-WLHGVMLRSA-N |
|---|
| XLogP | 5.82 |
|---|
| TPSA | 81.08 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.62 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine 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 (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 44553172) is (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is BYENOFIWNSNPRO-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H33F3N2.C4H4O4/c1-3-4-5-7-22-18-21(11-10-20(22)2)12-13-29-14-16-30(17-15-29)24-9-6-8-23(19-24)25(26,27)28;5-3(6)1-2-4(7)8/h6,8-11,18-19H,3-5,7,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
(E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 534.62 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 44553172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).