About N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 59548778) has the molecular formula C24H23Cl2F3N6O2
and a molecular weight of 555.39 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide |
|---|
| PubChem CID | 59548778 |
|---|
| Molecular Formula | C24H23Cl2F3N6O2 |
|---|
| Molecular Weight | 555.39 g/mol |
|---|
| Exact Mass | 554.12 |
|---|
| IUPAC Name | N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide |
|---|
| SMILES | Cc1nn(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1Cl |
|---|
| InChI | InChI=1S/C24H23Cl2F3N6O2/c1-14-21(26)15(2)35(32-14)13-20(36)33-6-8-34(9-7-33)22-19(11-18(25)12-30-22)31-23(37)16-4-3-5-17(10-16)24(27,28)29/h3-5,10-12H,6-9,13H2,1-2H3,(H,31,37) |
|---|
| InChIKey | WVAVIWWPCXYMKY-UHFFFAOYSA-N |
|---|
| XLogP | 4.82 |
|---|
| TPSA | 83.36 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 555.39 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide 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 N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 59548778) is N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1nn(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1Cl.
What is the InChIKey of N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WVAVIWWPCXYMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N6O2/c1-14-21(26)15(2)35(32-14)13-20(36)33-6-8-34(9-7-33)22-19(11-18(25)12-30-22)31-23(37)16-4-3-5-17(10-16)24(27,28)29/h3-5,10-12H,6-9,13H2,1-2H3,(H,31,37).
What are the key properties of N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 555.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59548778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).