About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone (PubChem CID 42623616) has the molecular formula C23H23F3N4O2S
and a molecular weight of 476.52 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone.
Molecular Properties
| Compound Name | [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone |
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| PubChem CID | 42623616 |
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| Molecular Formula | C23H23F3N4O2S |
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| Molecular Weight | 476.52 g/mol |
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| Exact Mass | 476.15 |
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| IUPAC Name | [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone |
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| SMILES | Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)s1 |
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| InChI | InChI=1S/C23H23F3N4O2S/c1-29-16(11-20(28-29)23(24,25)26)18-4-5-19(33-18)21(31)30-8-6-22(7-9-30)13-32-17-3-2-14(12-27)10-15(17)22/h2-5,10-11H,6-9,12-13,27H2,1H3 |
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| InChIKey | LQUZKRAJTBJNQN-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 73.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.52 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone (CID 42623616) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone is Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)s1.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone?
The InChIKey is LQUZKRAJTBJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-29-16(11-20(28-29)23(24,25)26)18-4-5-19(33-18)21(31)30-8-6-22(7-9-30)13-32-17-3-2-14(12-27)10-15(17)22/h2-5,10-11H,6-9,12-13,27H2,1H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone has a molecular weight of 476.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 42623616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).