About 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one
1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one (PubChem CID 171779174) has the molecular formula C26H23F4N3O3
and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one |
|---|
| PubChem CID | 171779174 |
|---|
| Molecular Formula | C26H23F4N3O3 |
|---|
| Molecular Weight | 501.48 g/mol |
|---|
| Exact Mass | 501.17 |
|---|
| IUPAC Name | 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one |
|---|
| SMILES | Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(F)cc2)c(C#CCN2CCCCC2=O)c1O |
|---|
| InChI | InChI=1S/C26H23F4N3O3/c1-32-21(15-23(31-32)26(28,29)30)19-11-12-22(36-16-17-7-9-18(27)10-8-17)20(25(19)35)5-4-14-33-13-3-2-6-24(33)34/h7-12,15,35H,2-3,6,13-14,16H2,1H3 |
|---|
| InChIKey | WHICYAPSVHYYAT-UHFFFAOYSA-N |
|---|
| XLogP | 4.89 |
|---|
| TPSA | 67.59 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 501.48 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one 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 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one?
The IUPAC name of 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one (CID 171779174) is 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one?
The canonical SMILES for 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(F)cc2)c(C#CCN2CCCCC2=O)c1O.
What is the InChIKey of 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one?
The InChIKey is WHICYAPSVHYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-32-21(15-23(31-32)26(28,29)30)19-11-12-22(36-16-17-7-9-18(27)10-8-17)20(25(19)35)5-4-14-33-13-3-2-6-24(33)34/h7-12,15,35H,2-3,6,13-14,16H2,1H3.
What are the key properties of 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one?
1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one has a molecular weight of 501.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(4-fluorophenyl)methoxy]-2-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]prop-2-ynyl]piperidin-2-one is sourced from PubChem (CID 171779174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).