About tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate
tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate (PubChem CID 23634298) has the molecular formula C27H32F3N7O3
and a molecular weight of 559.59 g/mol. Its IUPAC name is tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate |
|---|
| PubChem CID | 23634298 |
|---|
| Molecular Formula | C27H32F3N7O3 |
|---|
| Molecular Weight | 559.59 g/mol |
|---|
| Exact Mass | 559.25 |
|---|
| IUPAC Name | tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate |
|---|
| SMILES | CN(C)c1nc(NC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)c(C(=O)OC(C)(C)C)n1-c1ccccc1 |
|---|
| InChI | InChI=1S/C27H32F3N7O3/c1-26(2,3)40-23(39)20-21(34-25(35(4)5)37(20)18-9-7-6-8-10-18)33-22(38)17-12-15-36(16-13-17)24-31-14-11-19(32-24)27(28,29)30/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,33,38) |
|---|
| InChIKey | OYKSIIJCVWYWMY-UHFFFAOYSA-N |
|---|
| XLogP | 4.56 |
|---|
| TPSA | 105.48 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 559.59 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-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 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate (CID 23634298) is tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate is CN(C)c1nc(NC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate?
The InChIKey is OYKSIIJCVWYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-26(2,3)40-23(39)20-21(34-25(35(4)5)37(20)18-9-7-6-8-10-18)33-22(38)17-12-15-36(16-13-17)24-31-14-11-19(32-24)27(28,29)30/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,33,38).
What are the key properties of tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate?
tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate has a molecular weight of 559.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 23634298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).