About tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate (PubChem CID 164625935) has the molecular formula C24H30F3N5O4S
and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate |
|---|
| PubChem CID | 164625935 |
|---|
| Molecular Formula | C24H30F3N5O4S |
|---|
| Molecular Weight | 541.60 g/mol |
|---|
| Exact Mass | 541.20 |
|---|
| IUPAC Name | tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)N1CCC(N(c2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)C(F)(F)F)CC1 |
|---|
| InChI | InChI=1S/C24H30F3N5O4S/c1-23(2,3)36-22(33)30-10-8-17(9-11-30)32(24(25,26)27)21-14-20(28-15-29-21)31-12-7-16-13-18(37(4,34)35)5-6-19(16)31/h5-6,13-15,17H,7-12H2,1-4H3 |
|---|
| InChIKey | CEAZLLQAUWMAMF-UHFFFAOYSA-N |
|---|
| XLogP | 4.30 |
|---|
| TPSA | 95.94 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 541.60 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]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-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate (CID 164625935) is tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(c2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The InChIKey is CEAZLLQAUWMAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-23(2,3)36-22(33)30-10-8-17(9-11-30)32(24(25,26)27)21-14-20(28-15-29-21)31-12-7-16-13-18(37(4,34)35)5-6-19(16)31/h5-6,13-15,17H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 164625935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).