About N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 51030272) has the molecular formula C32H34FN5O4
and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
Molecular Properties
| Compound Name | N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide |
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| PubChem CID | 51030272 |
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| Molecular Formula | C32H34FN5O4 |
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| Molecular Weight | 571.65 g/mol |
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| Exact Mass | 571.26 |
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| IUPAC Name | N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide |
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| SMILES | Cc1cc(COc2ccc(C(=O)NCC(C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)cc2)c2ccccc2n1 |
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| InChI | InChI=1S/C32H34FN5O4/c1-22-18-25(28-4-2-3-5-29(28)35-22)21-42-27-12-8-24(9-13-27)31(39)34-19-30(32(40)36-41)38-16-14-37(15-17-38)20-23-6-10-26(33)11-7-23/h2-13,18,30,41H,14-17,19-21H2,1H3,(H,34,39)(H,36,40) |
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| InChIKey | WOMSFXWJJHSOTC-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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| TPSA | 107.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.65 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 51030272) is N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NCC(C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is WOMSFXWJJHSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-22-18-25(28-4-2-3-5-29(28)35-22)21-42-27-12-8-24(9-13-27)31(39)34-19-30(32(40)36-41)38-16-14-37(15-17-38)20-23-6-10-26(33)11-7-23/h2-13,18,30,41H,14-17,19-21H2,1H3,(H,34,39)(H,36,40).
What are the key properties of N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 571.65 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 51030272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).