About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone (PubChem CID 118215088) has the molecular formula C28H21F4N5O2
and a molecular weight of 535.50 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone.
Molecular Properties
| Compound Name | [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone |
|---|
| PubChem CID | 118215088 |
|---|
| Molecular Formula | C28H21F4N5O2 |
|---|
| Molecular Weight | 535.50 g/mol |
|---|
| Exact Mass | 535.16 |
|---|
| IUPAC Name | [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone |
|---|
| SMILES | O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(c2nc3ccccc3o2)CC1 |
|---|
| InChI | InChI=1S/C28H21F4N5O2/c29-21-15-19(5-6-20(21)28(30,31)32)37-24(17-7-11-33-12-8-17)16-23(35-37)27(38)36-13-9-18(10-14-36)26-34-22-3-1-2-4-25(22)39-26/h1-8,11-12,15-16,18H,9-10,13-14H2 |
|---|
| InChIKey | BJMFYAMFHCOELV-UHFFFAOYSA-N |
|---|
| XLogP | 6.25 |
|---|
| TPSA | 77.05 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.50 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone 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 [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone (CID 118215088) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone?
The InChIKey is BJMFYAMFHCOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O2/c29-21-15-19(5-6-20(21)28(30,31)32)37-24(17-7-11-33-12-8-17)16-23(35-37)27(38)36-13-9-18(10-14-36)26-34-22-3-1-2-4-25(22)39-26/h1-8,11-12,15-16,18H,9-10,13-14H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone has a molecular weight of 535.50 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazol-3-yl]methanone is sourced from PubChem (CID 118215088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).