About carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate
carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate (PubChem CID 91400963) has the molecular formula C20H19Cl2F3N4O4
and a molecular weight of 507.30 g/mol. Its IUPAC name is carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate.
Molecular Properties
| Compound Name | carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate |
|---|
| PubChem CID | 91400963 |
|---|
| Molecular Formula | C20H19Cl2F3N4O4 |
|---|
| Molecular Weight | 507.30 g/mol |
|---|
| Exact Mass | 506.07 |
|---|
| IUPAC Name | carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate |
|---|
| SMILES | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)OC(N)=O)(c2ccc(Cl)cc2)CC1 |
|---|
| InChI | InChI=1S/C20H19Cl2F3N4O4/c1-11-15(22)16(20(23,24)25)27-29(11)10-14(30)28-8-6-19(7-9-28,17(31)33-18(26)32)12-2-4-13(21)5-3-12/h2-5H,6-10H2,1H3,(H2,26,32) |
|---|
| InChIKey | JYYDSTJJSHDKEA-UHFFFAOYSA-N |
|---|
| XLogP | 3.70 |
|---|
| TPSA | 107.52 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 507.30 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate 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 carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate?
The IUPAC name of carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate (CID 91400963) is carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate.
What is the SMILES notation for carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate?
The canonical SMILES for carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)OC(N)=O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate?
The InChIKey is JYYDSTJJSHDKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O4/c1-11-15(22)16(20(23,24)25)27-29(11)10-14(30)28-8-6-19(7-9-28,17(31)33-18(26)32)12-2-4-13(21)5-3-12/h2-5H,6-10H2,1H3,(H2,26,32).
What are the key properties of carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate?
carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate has a molecular weight of 507.30 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 91400963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).