About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid (PubChem CID 67265122) has the molecular formula C29H24Cl2FN3O4
and a molecular weight of 568.43 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid |
|---|
| PubChem CID | 67265122 |
|---|
| Molecular Formula | C29H24Cl2FN3O4 |
|---|
| Molecular Weight | 568.43 g/mol |
|---|
| Exact Mass | 567.11 |
|---|
| IUPAC Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid |
|---|
| SMILES | O=C(O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
|---|
| InChI | InChI=1S/C29H24Cl2FN3O4/c30-20-9-5-18(6-10-20)27-22(17-25(36)37)26(33-35(27)24-4-2-1-3-23(24)31)28(38)34-15-13-29(39,14-16-34)19-7-11-21(32)12-8-19/h1-12,39H,13-17H2,(H,36,37) |
|---|
| InChIKey | RXYZOAOREUTEQE-UHFFFAOYSA-N |
|---|
| XLogP | 5.74 |
|---|
| TPSA | 95.66 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 568.43 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid 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 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid (CID 67265122) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The InChIKey is RXYZOAOREUTEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O4/c30-20-9-5-18(6-10-20)27-22(17-25(36)37)26(33-35(27)24-4-2-1-3-23(24)31)28(38)34-15-13-29(39,14-16-34)19-7-11-21(32)12-8-19/h1-12,39H,13-17H2,(H,36,37).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid has a molecular weight of 568.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).