About ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 67435051) has the molecular formula C32H35F3N4O3
and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.
Molecular Properties
| Compound Name | ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate |
|---|
| PubChem CID | 67435051 |
|---|
| Molecular Formula | C32H35F3N4O3 |
|---|
| Molecular Weight | 580.65 g/mol |
|---|
| Exact Mass | 580.27 |
|---|
| IUPAC Name | ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate |
|---|
| SMILES | CCOC(=O)c1cccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c1 |
|---|
| InChI | InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-6-5-7-25(18-22)37-16-13-24(14-17-37)39-29(21-10-11-21)27(19-36-39)30(40)38-15-12-23(20-38)26-8-3-4-9-28(26)32(33,34)35/h3-9,18-19,21,23-24H,2,10-17,20H2,1H3 |
|---|
| InChIKey | CGJZBLSJJNWQAF-UHFFFAOYSA-N |
|---|
| XLogP | 6.43 |
|---|
| TPSA | 67.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 580.65 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]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 ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (CID 67435051) is ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c1.
What is the InChIKey of ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The InChIKey is CGJZBLSJJNWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-6-5-7-25(18-22)37-16-13-24(14-17-37)39-29(21-10-11-21)27(19-36-39)30(40)38-15-12-23(20-38)26-8-3-4-9-28(26)32(33,34)35/h3-9,18-19,21,23-24H,2,10-17,20H2,1H3.
What are the key properties of ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 580.65 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 67435051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).