About methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate
methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate (PubChem CID 78035592) has the molecular formula C32H38ClF3N2O3
and a molecular weight of 591.11 g/mol. Its IUPAC name is methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate |
|---|
| PubChem CID | 78035592 |
|---|
| Molecular Formula | C32H38ClF3N2O3 |
|---|
| Molecular Weight | 591.11 g/mol |
|---|
| Exact Mass | 590.25 |
|---|
| IUPAC Name | methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate |
|---|
| SMILES | CCCCC(c1ccc(C(=O)OC)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2 |
|---|
| InChI | InChI=1S/C32H38ClF3N2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(40)41-5)38-28(39)27(22-17-24(32(34,35)36)19-25(33)18-22)37-31(38)15-13-23(14-16-31)30(2,3)4/h9-12,17-19,23,26H,6-8,13-16H2,1-5H3 |
|---|
| InChIKey | FBYQGUPLMDVLIT-UHFFFAOYSA-N |
|---|
| XLogP | 8.64 |
|---|
| TPSA | 58.97 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 591.11 |
| LogP ≤ 5 | 8.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate 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 methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?
The IUPAC name of methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate (CID 78035592) is methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate.
What is the SMILES notation for methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?
The canonical SMILES for methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate is CCCCC(c1ccc(C(=O)OC)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?
The InChIKey is FBYQGUPLMDVLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF3N2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(40)41-5)38-28(39)27(22-17-24(32(34,35)36)19-25(33)18-22)37-31(38)15-13-23(14-16-31)30(2,3)4/h9-12,17-19,23,26H,6-8,13-16H2,1-5H3.
What are the key properties of methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?
methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate has a molecular weight of 591.11 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate is sourced from PubChem (CID 78035592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).