About tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 146568922) has the molecular formula C29H34FN5O3
and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate |
|---|
| PubChem CID | 146568922 |
|---|
| Molecular Formula | C29H34FN5O3 |
|---|
| Molecular Weight | 519.62 g/mol |
|---|
| Exact Mass | 519.26 |
|---|
| IUPAC Name | tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1 |
|---|
| InChI | InChI=1S/C29H34FN5O3/c1-29(2,3)38-28(37)34-16-14-20(15-17-34)18-25-22(13-10-19-8-11-21(30)12-9-19)26(36)35(33-25)27-31-23-6-4-5-7-24(23)32-27/h4-9,11-12,20,33H,10,13-18H2,1-3H3,(H,31,32) |
|---|
| InChIKey | FBHWYUGHEONNSV-UHFFFAOYSA-N |
|---|
| XLogP | 5.16 |
|---|
| TPSA | 96.01 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.62 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-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 tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate (CID 146568922) is tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FBHWYUGHEONNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-29(2,3)38-28(37)34-16-14-20(15-17-34)18-25-22(13-10-19-8-11-21(30)12-9-19)26(36)35(33-25)27-31-23-6-4-5-7-24(23)32-27/h4-9,11-12,20,33H,10,13-18H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146568922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).