About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10122427) has the molecular formula C38H34F5N3O2
and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide |
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| PubChem CID | 10122427 |
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| Molecular Formula | C38H34F5N3O2 |
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| Molecular Weight | 659.70 g/mol |
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| Exact Mass | 659.26 |
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| IUPAC Name | 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide |
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| SMILES | O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCNCC1 |
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| InChI | InChI=1S/C38H34F5N3O2/c39-33-6-3-4-28(37(33)40)14-17-31-22-35(47)32-5-1-2-7-34(32)45(31)24-36(48)46(30-18-20-44-21-19-30)23-25-8-10-26(11-9-25)27-12-15-29(16-13-27)38(41,42)43/h1-13,15-16,22,30,44H,14,17-21,23-24H2 |
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| InChIKey | LIXPNMSMKGGBEJ-UHFFFAOYSA-N |
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| XLogP | 7.53 |
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| TPSA | 54.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 659.70 |
| LogP ≤ 5 | 7.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10122427) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCNCC1.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is LIXPNMSMKGGBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F5N3O2/c39-33-6-3-4-28(37(33)40)14-17-31-22-35(47)32-5-1-2-7-34(32)45(31)24-36(48)46(30-18-20-44-21-19-30)23-25-8-10-26(11-9-25)27-12-15-29(16-13-27)38(41,42)43/h1-13,15-16,22,30,44H,14,17-21,23-24H2.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 659.70 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-piperidin-4-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10122427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).