About (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid
(2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67128051) has the molecular formula C33H38FN5O3
and a molecular weight of 571.70 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid |
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| PubChem CID | 67128051 |
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| Molecular Formula | C33H38FN5O3 |
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| Molecular Weight | 571.70 g/mol |
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| Exact Mass | 571.30 |
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| IUPAC Name | (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid |
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| SMILES | C[C@]1(Cc2ccccc2)CN(Cc2ccc(C=CC(=O)N3CCC(Nc4cccc(F)c4)CC3)nc2)CCN1C(=O)O |
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| InChI | InChI=1S/C33H38FN5O3/c1-33(21-25-6-3-2-4-7-25)24-37(18-19-39(33)32(41)42)23-26-10-11-28(35-22-26)12-13-31(40)38-16-14-29(15-17-38)36-30-9-5-8-27(34)20-30/h2-13,20,22,29,36H,14-19,21,23-24H2,1H3,(H,41,42)/t33-/m0/s1 |
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| InChIKey | UCXCQPHMNLFREG-XIFFEERXSA-N |
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| XLogP | 5.13 |
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| TPSA | 89.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.70 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 67128051) is (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@]1(Cc2ccccc2)CN(Cc2ccc(C=CC(=O)N3CCC(Nc4cccc(F)c4)CC3)nc2)CCN1C(=O)O.
What is the InChIKey of (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is UCXCQPHMNLFREG-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-33(21-25-6-3-2-4-7-25)24-37(18-19-39(33)32(41)42)23-26-10-11-28(35-22-26)12-13-31(40)38-16-14-29(15-17-38)36-30-9-5-8-27(34)20-30/h2-13,20,22,29,36H,14-19,21,23-24H2,1H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 571.70 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67128051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).