About methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146568897) has the molecular formula C25H25F3N6O3
and a molecular weight of 514.51 g/mol. Its IUPAC name is methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate |
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| PubChem CID | 146568897 |
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| Molecular Formula | C25H25F3N6O3 |
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| Molecular Weight | 514.51 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate |
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| SMILES | COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1 |
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| InChI | InChI=1S/C25H25F3N6O3/c1-37-24(36)33-12-10-15(11-13-33)6-8-17-21(20-9-7-16(14-29-20)25(26,27)28)32-34(22(17)35)23-30-18-4-2-3-5-19(18)31-23/h2-5,7,9,14-15,32H,6,8,10-13H2,1H3,(H,30,31) |
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| InChIKey | VLGHUJRXENPECV-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 108.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.51 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 146568897) is methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is VLGHUJRXENPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-37-24(36)33-12-10-15(11-13-33)6-8-17-21(20-9-7-16(14-29-20)25(26,27)28)32-34(22(17)35)23-30-18-4-2-3-5-19(18)31-23/h2-5,7,9,14-15,32H,6,8,10-13H2,1H3,(H,30,31).
What are the key properties of methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 514.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146568897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).