About N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide
N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide (PubChem CID 91487046) has the molecular formula C28H32F2N5O2+
and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide |
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| PubChem CID | 91487046 |
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| Molecular Formula | C28H32F2N5O2+ |
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| Molecular Weight | 508.59 g/mol |
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| Exact Mass | 508.25 |
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| IUPAC Name | N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide |
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| SMILES | CC(=O)N1CC[N+](C)(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C(C)(F)F)c3)nc2)CC1 |
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| InChI | InChI=1S/C28H31F2N5O2/c1-19-15-22(9-10-31-19)24-7-5-21(16-25(24)28(3,29)30)17-27(37)33-26-8-6-23(18-32-26)35(4)13-11-34(12-14-35)20(2)36/h5-10,15-16,18H,11-14,17H2,1-4H3/p+1 |
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| InChIKey | BYJKDWVPRJJWJQ-UHFFFAOYSA-O |
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| XLogP | 4.54 |
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| TPSA | 75.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 508.59 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The IUPAC name of N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide (CID 91487046) is N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The canonical SMILES for N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide is CC(=O)N1CC[N+](C)(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C(C)(F)F)c3)nc2)CC1.
What is the InChIKey of N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The InChIKey is BYJKDWVPRJJWJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31F2N5O2/c1-19-15-22(9-10-31-19)24-7-5-21(16-25(24)28(3,29)30)17-27(37)33-26-8-6-23(18-32-26)35(4)13-11-34(12-14-35)20(2)36/h5-10,15-16,18H,11-14,17H2,1-4H3/p+1.
What are the key properties of N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide has a molecular weight of 508.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-2-pyridinyl]-2-[3-(1,1-difluoroethyl)-4-(2-methyl-4-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 91487046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).