About 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid (PubChem CID 24749078) has the molecular formula C26H31F2N3O5
and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid.
Molecular Properties
| Compound Name | 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid |
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| PubChem CID | 24749078 |
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| Molecular Formula | C26H31F2N3O5 |
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| Molecular Weight | 503.55 g/mol |
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| Exact Mass | 503.22 |
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| IUPAC Name | 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid |
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| SMILES | C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO |
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| InChI | InChI=1S/C25H29F2N3O3.CH2O2/c1-18-4-2-9-28(18)10-3-13-33-23-7-5-22(6-8-23)30-12-11-29(17-24(30)31)25(32)19-14-20(26)16-21(27)15-19;2-1-3/h5-8,14-16,18H,2-4,9-13,17H2,1H3;1H,(H,2,3)/t18-;/m0./s1 |
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| InChIKey | JQJNQYUMEBRJKC-FERBBOLQSA-N |
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| XLogP | 3.41 |
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| TPSA | 90.39 Ų |
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| H-Bond Donors | 1 |
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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 |
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| MW ≤ 500 | 503.55 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
The IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid (CID 24749078) is 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid is C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
The InChIKey is JQJNQYUMEBRJKC-FERBBOLQSA-N. The full InChI is InChI=1S/C25H29F2N3O3.CH2O2/c1-18-4-2-9-28(18)10-3-13-33-23-7-5-22(6-8-23)30-12-11-29(17-24(30)31)25(32)19-14-20(26)16-21(27)15-19;2-1-3/h5-8,14-16,18H,2-4,9-13,17H2,1H3;1H,(H,2,3)/t18-;/m0./s1.
What are the key properties of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid has a molecular weight of 503.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24749078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).