About N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 10233108) has the molecular formula C38H36ClF2N3O2
and a molecular weight of 640.17 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide.
Molecular Properties
| Compound Name | N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide |
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| PubChem CID | 10233108 |
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| Molecular Formula | C38H36ClF2N3O2 |
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| Molecular Weight | 640.17 g/mol |
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| Exact Mass | 639.25 |
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| IUPAC Name | N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide |
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| SMILES | CN1CCC(N(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1 |
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| InChI | InChI=1S/C38H36ClF2N3O2/c1-42-21-19-31(20-22-42)44(24-26-9-11-27(12-10-26)28-13-16-30(39)17-14-28)37(46)25-43-32(18-15-29-5-4-7-34(40)38(29)41)23-36(45)33-6-2-3-8-35(33)43/h2-14,16-17,23,31H,15,18-22,24-25H2,1H3 |
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| InChIKey | PJAMXJVRLYFNKT-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 45.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.17 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide (CID 10233108) is N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide is CN1CCC(N(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is PJAMXJVRLYFNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClF2N3O2/c1-42-21-19-31(20-22-42)44(24-26-9-11-27(12-10-26)28-13-16-30(39)17-14-28)37(46)25-43-32(18-15-29-5-4-7-34(40)38(29)41)23-36(45)33-6-2-3-8-35(33)43/h2-14,16-17,23,31H,15,18-22,24-25H2,1H3.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide?
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 640.17 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 10233108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).