2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile

C22H18F4N2O — CID 59393456

IUPAC2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cc(F)cc(C(F)(F)F)c3)cc2[nH]c1=O
InChIInChI=1S/C22H18F4N2O/c1-3-14-8-15-4-5-16(10-19(15)28-20(14)29)21(2,12-27)11-13-6-17(22(24,25)26)9-18(23)7-13/h4-10H,3,11H2,1-2H3,(H,28,29)
InChIKeyNIBSRUSRDGELOF-UHFFFAOYSA-N
MW402.39 g/mol
LogP5.27
Rot. Bonds4

About 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile

2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile (PubChem CID 59393456) has the molecular formula C22H18F4N2O and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
PubChem CID59393456
Molecular FormulaC22H18F4N2O
Molecular Weight402.39 g/mol
Exact Mass402.14
IUPAC Name2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cc(F)cc(C(F)(F)F)c3)cc2[nH]c1=O
InChIInChI=1S/C22H18F4N2O/c1-3-14-8-15-4-5-16(10-19(15)28-20(14)29)21(2,12-27)11-13-6-17(22(24,25)26)9-18(23)7-13/h4-10H,3,11H2,1-2H3,(H,28,29)
InChIKeyNIBSRUSRDGELOF-UHFFFAOYSA-N
XLogP5.27
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile (CID 59393456) is 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3cc(F)cc(C(F)(F)F)c3)cc2[nH]c1=O.
What is the InChIKey of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is NIBSRUSRDGELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O/c1-3-14-8-15-4-5-16(10-19(15)28-20(14)29)21(2,12-27)11-13-6-17(22(24,25)26)9-18(23)7-13/h4-10H,3,11H2,1-2H3,(H,28,29).
What are the key properties of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 402.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 59393456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).