About [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
[1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 24881018) has the molecular formula C29H30FN3O3
and a molecular weight of 487.58 g/mol. Its IUPAC name is [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone |
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| PubChem CID | 24881018 |
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| Molecular Formula | C29H30FN3O3 |
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| Molecular Weight | 487.58 g/mol |
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| Exact Mass | 487.23 |
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| IUPAC Name | [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccc(CN2CCN(C(=O)c3c(-c4ccco4)c(C)cn3Cc3ccccc3)CC2)cc1F |
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| InChI | InChI=1S/C29H30FN3O3/c1-21-18-33(20-22-7-4-3-5-8-22)28(27(21)26-9-6-16-36-26)29(34)32-14-12-31(13-15-32)19-23-10-11-25(35-2)24(30)17-23/h3-11,16-18H,12-15,19-20H2,1-2H3 |
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| InChIKey | CQRASSSGBKZVCK-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 50.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 487.58 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 24881018) is [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3c(-c4ccco4)c(C)cn3Cc3ccccc3)CC2)cc1F.
What is the InChIKey of [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CQRASSSGBKZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-21-18-33(20-22-7-4-3-5-8-22)28(27(21)26-9-6-16-36-26)29(34)32-14-12-31(13-15-32)19-23-10-11-25(35-2)24(30)17-23/h3-11,16-18H,12-15,19-20H2,1-2H3.
What are the key properties of [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(furan-2-yl)-4-methylpyrrol-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24881018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).