About tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 66776070) has the molecular formula C32H35F3N6O2
and a molecular weight of 592.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate |
|---|
| PubChem CID | 66776070 |
|---|
| Molecular Formula | C32H35F3N6O2 |
|---|
| Molecular Weight | 592.67 g/mol |
|---|
| Exact Mass | 592.28 |
|---|
| IUPAC Name | tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate |
|---|
| SMILES | CC(Nc1nccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1 |
|---|
| InChI | InChI=1S/C32H35F3N6O2/c1-20(21-9-6-5-7-10-21)37-29-36-16-13-25(38-29)27-26(23-11-8-12-24(19-23)32(33,34)35)39-28(40-27)22-14-17-41(18-15-22)30(42)43-31(2,3)4/h5-13,16,19-20,22H,14-15,17-18H2,1-4H3,(H,39,40)(H,36,37,38) |
|---|
| InChIKey | ZMIBNPSUDIAPAE-UHFFFAOYSA-N |
|---|
| XLogP | 7.84 |
|---|
| TPSA | 96.03 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 592.67 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate 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 tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 66776070) is tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(Nc1nccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZMIBNPSUDIAPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-20(21-9-6-5-7-10-21)37-29-36-16-13-25(38-29)27-26(23-11-8-12-24(19-23)32(33,34)35)39-28(40-27)22-14-17-41(18-15-22)30(42)43-31(2,3)4/h5-13,16,19-20,22H,14-15,17-18H2,1-4H3,(H,39,40)(H,36,37,38).
What are the key properties of tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).