About tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 175437762) has the molecular formula C34H36FN5O5
and a molecular weight of 613.69 g/mol. Its IUPAC name is tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate |
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| PubChem CID | 175437762 |
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| Molecular Formula | C34H36FN5O5 |
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| Molecular Weight | 613.69 g/mol |
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| Exact Mass | 613.27 |
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| IUPAC Name | tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate |
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| SMILES | CCOC(=O)c1[nH]c(C2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccn2)cc1 |
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| InChI | InChI=1S/C34H36FN5O5/c1-5-44-32(42)29-28(38-30(39-29)26-8-6-7-19-40(26)33(43)45-34(2,3)4)22-9-11-23(12-10-22)31(41)37-27-20-24(17-18-36-27)21-13-15-25(35)16-14-21/h9-18,20,26H,5-8,19H2,1-4H3,(H,38,39)(H,36,37,41) |
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| InChIKey | SRUYFPXHXSEUTP-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 126.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.69 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 175437762) is tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CCOC(=O)c1[nH]c(C2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccn2)cc1.
What is the InChIKey of tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SRUYFPXHXSEUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-5-44-32(42)29-28(38-30(39-29)26-8-6-7-19-40(26)33(43)45-34(2,3)4)22-9-11-23(12-10-22)31(41)37-27-20-24(17-18-36-27)21-13-15-25(35)16-14-21/h9-18,20,26H,5-8,19H2,1-4H3,(H,38,39)(H,36,37,41).
What are the key properties of tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175437762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).