About 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 140587295) has the molecular formula C32H34FN5O4
and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
Molecular Properties
| Compound Name | 2-[(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 | 140587295 |
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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 | 2-[(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(N)=O)c(C[C@@H](C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)c2)c2ccccc2n1 |
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| InChI | InChI=1S/C32H34FN5O4/c1-21-16-24(27-4-2-3-5-29(27)35-21)20-42-26-10-11-28(31(34)39)23(17-26)18-30(32(40)36-41)38-14-12-37(13-15-38)19-22-6-8-25(33)9-7-22/h2-11,16-17,30,41H,12-15,18-20H2,1H3,(H2,34,39)(H,36,40)/t30-/m0/s1 |
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| InChIKey | ZOHVZTMDMCVLMR-PMERELPUSA-N |
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| XLogP | 3.59 |
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| TPSA | 121.02 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 | 3.59 |
| 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 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 140587295) is 2-[(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 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(N)=O)c(C[C@@H](C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)c2)c2ccccc2n1.
What is the InChIKey of 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is ZOHVZTMDMCVLMR-PMERELPUSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-21-16-24(27-4-2-3-5-29(27)35-21)20-42-26-10-11-28(31(34)39)23(17-26)18-30(32(40)36-41)38-14-12-37(13-15-38)19-22-6-8-25(33)9-7-22/h2-11,16-17,30,41H,12-15,18-20H2,1H3,(H2,34,39)(H,36,40)/t30-/m0/s1.
What are the key properties of 2-[(2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
2-[(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 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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 140587295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).