About tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate
tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 170584672) has the molecular formula C37H46F3N5O4S3
and a molecular weight of 778.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate |
|---|
| PubChem CID | 170584672 |
|---|
| Molecular Formula | C37H46F3N5O4S3 |
|---|
| Molecular Weight | 778.00 g/mol |
|---|
| Exact Mass | 777.27 |
|---|
| IUPAC Name | tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(SC(F)(F)F)c3)cc2)CC1 |
|---|
| InChI | InChI=1S/C37H46F3N5O4S3/c1-36(2,3)49-35(47)45-19-17-44(18-20-45)29-11-9-27(10-12-29)34(46)42-52-31-13-14-32(33(25-31)51-37(38,39)40)41-28(15-16-43-21-23-48-24-22-43)26-50-30-7-5-4-6-8-30/h4-14,25,28,41H,15-24,26H2,1-3H3,(H,42,46) |
|---|
| InChIKey | YQYFUBYGRKHNKQ-UHFFFAOYSA-N |
|---|
| XLogP | 8.09 |
|---|
| TPSA | 86.38 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 778.00 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-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-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 170584672) is tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(SC(F)(F)F)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is YQYFUBYGRKHNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N5O4S3/c1-36(2,3)49-35(47)45-19-17-44(18-20-45)29-11-9-27(10-12-29)34(46)42-52-31-13-14-32(33(25-31)51-37(38,39)40)41-28(15-16-43-21-23-48-24-22-43)26-50-30-7-5-4-6-8-30/h4-14,25,28,41H,15-24,26H2,1-3H3,(H,42,46).
What are the key properties of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 778.00 g/mol, XLogP of 8.09, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170584672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).