About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone (PubChem CID 24880375) has the molecular formula C29H29F2N3O3
and a molecular weight of 505.57 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone |
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| PubChem CID | 24880375 |
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| Molecular Formula | C29H29F2N3O3 |
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| Molecular Weight | 505.57 g/mol |
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| Exact Mass | 505.22 |
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| IUPAC Name | [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone |
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| SMILES | COc1ccc(CN2CCN(C(=O)c3c(-c4ccco4)c(C)cn3Cc3ccc(F)cc3)CC2)cc1F |
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| InChI | InChI=1S/C29H29F2N3O3/c1-20-17-34(19-21-5-8-23(30)9-6-21)28(27(20)26-4-3-15-37-26)29(35)33-13-11-32(12-14-33)18-22-7-10-25(36-2)24(31)16-22/h3-10,15-17H,11-14,18-19H2,1-2H3 |
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| InChIKey | XZEVMNGXLQOZOY-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.57 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone (CID 24880375) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone is COc1ccc(CN2CCN(C(=O)c3c(-c4ccco4)c(C)cn3Cc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone?
The InChIKey is XZEVMNGXLQOZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-20-17-34(19-21-5-8-23(30)9-6-21)28(27(20)26-4-3-15-37-26)29(35)33-13-11-32(12-14-33)18-22-7-10-25(36-2)24(31)16-22/h3-10,15-17H,11-14,18-19H2,1-2H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone has a molecular weight of 505.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl]methanone is sourced from PubChem (CID 24880375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).