About butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine (PubChem CID 174720598) has the molecular formula C24H39F3N4O6
and a molecular weight of 536.59 g/mol. Its IUPAC name is butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine.
Molecular Properties
| Compound Name | butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine |
|---|
| PubChem CID | 174720598 |
|---|
| Molecular Formula | C24H39F3N4O6 |
|---|
| Molecular Weight | 536.59 g/mol |
|---|
| Exact Mass | 536.28 |
|---|
| IUPAC Name | butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine |
|---|
| SMILES | CC(C)(C)OC=O.FC(F)(F)c1cn(CCN2CCCC2)c(N2CCCCC2)n1.O=C(O)CCC(=O)O |
|---|
| InChI | InChI=1S/C15H23F3N4.C5H10O2.C4H6O4/c16-15(17,18)13-12-22(11-10-20-6-4-5-7-20)14(19-13)21-8-2-1-3-9-21;1-5(2,3)7-4-6;5-3(6)1-2-4(7)8/h12H,1-11H2;4H,1-3H3;1-2H2,(H,5,6)(H,7,8) |
|---|
| InChIKey | MLPVIWUBZQRJPK-UHFFFAOYSA-N |
|---|
| XLogP | 3.88 |
|---|
| TPSA | 125.20 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 536.59 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine 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 butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The IUPAC name of butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine (CID 174720598) is butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine.
What is the SMILES notation for butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The canonical SMILES for butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine is CC(C)(C)OC=O.FC(F)(F)c1cn(CCN2CCCC2)c(N2CCCCC2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The InChIKey is MLPVIWUBZQRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4.C5H10O2.C4H6O4/c16-15(17,18)13-12-22(11-10-20-6-4-5-7-20)14(19-13)21-8-2-1-3-9-21;1-5(2,3)7-4-6;5-3(6)1-2-4(7)8/h12H,1-11H2;4H,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine has a molecular weight of 536.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine is sourced from PubChem (CID 174720598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).