About N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride (PubChem CID 52913919) has the molecular formula C24H20ClF6N3O2
and a molecular weight of 531.88 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride |
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| PubChem CID | 52913919 |
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| Molecular Formula | C24H20ClF6N3O2 |
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| Molecular Weight | 531.88 g/mol |
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| Exact Mass | 531.11 |
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| IUPAC Name | N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride |
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| SMILES | Cl.O=C(Nc1ccc(N2C3CCC2CC3)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O |
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| InChI | InChI=1S/C24H19F6N3O2.ClH/c25-23(26,27)16-2-1-3-19-20(16)21(34)15(11-31-19)22(35)32-18-9-8-14(10-17(18)24(28,29)30)33-12-4-5-13(33)7-6-12;/h1-3,8-13H,4-7H2,(H,31,34)(H,32,35);1H |
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| InChIKey | PGRIXTVTLDFQRI-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 65.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.88 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride (CID 52913919) is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(N2C3CCC2CC3)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride?
The InChIKey is PGRIXTVTLDFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O2.ClH/c25-23(26,27)16-2-1-3-19-20(16)21(34)15(11-31-19)22(35)32-18-9-8-14(10-17(18)24(28,29)30)33-12-4-5-13(33)7-6-12;/h1-3,8-13H,4-7H2,(H,31,34)(H,32,35);1H.
What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride?
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride has a molecular weight of 531.88 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 52913919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).