About tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146569095) has the molecular formula C28H31ClFN5O3
and a molecular weight of 540.04 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate |
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| PubChem CID | 146569095 |
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| Molecular Formula | C28H31ClFN5O3 |
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| Molecular Weight | 540.04 g/mol |
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| Exact Mass | 539.21 |
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| IUPAC Name | tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C28H31ClFN5O3/c1-28(2,3)38-27(37)34-15-13-18(14-16-34)23-20(12-9-17-7-10-19(30)11-8-17)25(36)35(33-23)26-31-22-6-4-5-21(29)24(22)32-26/h4-8,10-11,18,33H,9,12-16H2,1-3H3,(H,31,32) |
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| InChIKey | IFORWUHHGUWFNF-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 96.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.04 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146569095) is tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IFORWUHHGUWFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-28(2,3)38-27(37)34-15-13-18(14-16-34)23-20(12-9-17-7-10-19(30)11-8-17)25(36)35(33-23)26-31-22-6-4-5-21(29)24(22)32-26/h4-8,10-11,18,33H,9,12-16H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146569095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).