About N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 44536248) has the molecular formula C45H49FN4O5S
and a molecular weight of 776.97 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.
Molecular Properties
| Compound Name | N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide |
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| PubChem CID | 44536248 |
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| Molecular Formula | C45H49FN4O5S |
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| Molecular Weight | 776.97 g/mol |
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| Exact Mass | 776.34 |
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| IUPAC Name | N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide |
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| SMILES | COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F |
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| InChI | InChI=1S/C45H49FN4O5S/c1-55-44-20-15-38(28-41(44)46)43(51)19-21-45(52)50(39-23-26-49(27-24-39)31-34-6-4-3-5-7-34)32-35-8-13-37(14-9-35)42-18-12-36(30-48-42)29-47-25-22-33-10-16-40(17-11-33)56(2,53)54/h3-18,20,28,30,39,47H,19,21-27,29,31-32H2,1-2H3 |
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| InChIKey | VGKVZHQKCZMUGO-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 108.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 776.97 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (CID 44536248) is N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The InChIKey is VGKVZHQKCZMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN4O5S/c1-55-44-20-15-38(28-41(44)46)43(51)19-21-45(52)50(39-23-26-49(27-24-39)31-34-6-4-3-5-7-34)32-35-8-13-37(14-9-35)42-18-12-36(30-48-42)29-47-25-22-33-10-16-40(17-11-33)56(2,53)54/h3-18,20,28,30,39,47H,19,21-27,29,31-32H2,1-2H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 776.97 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 44536248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).