About N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide
N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide (PubChem CID 24789169) has the molecular formula C28H30FN5O6
and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide.
Molecular Properties
| Compound Name | N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide |
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| PubChem CID | 24789169 |
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| Molecular Formula | C28H30FN5O6 |
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| Molecular Weight | 551.58 g/mol |
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| Exact Mass | 551.22 |
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| IUPAC Name | N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide |
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| SMILES | COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)c1 |
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| InChI | InChI=1S/C28H30FN5O6/c1-39-21-8-10-26(40-2)22(16-21)28(36)31-23(17-27(30)35)18-3-9-24(25(15-18)34(37)38)33-13-11-32(12-14-33)20-6-4-19(29)5-7-20/h3-10,15-16,23H,11-14,17H2,1-2H3,(H2,30,35)(H,31,36) |
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| InChIKey | JWYQSXGTGQLYKK-UHFFFAOYSA-N |
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| XLogP | 3.42 |
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| TPSA | 140.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.58 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide (CID 24789169) is N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide?
The InChIKey is JWYQSXGTGQLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O6/c1-39-21-8-10-26(40-2)22(16-21)28(36)31-23(17-27(30)35)18-3-9-24(25(15-18)34(37)38)33-13-11-32(12-14-33)20-6-4-19(29)5-7-20/h3-10,15-16,23H,11-14,17H2,1-2H3,(H2,30,35)(H,31,36).
What are the key properties of N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide?
N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide has a molecular weight of 551.58 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 24789169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).