8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one

C21H14F4N4O — CID 25211108

IUPAC8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CN(c2cccc(C(F)(F)F)c2)c2cnccn2)c2cccc(F)c2[nH]1
InChIInChI=1S/C21H14F4N4O/c22-17-6-2-5-16-13(9-19(30)28-20(16)17)12-29(18-11-26-7-8-27-18)15-4-1-3-14(10-15)21(23,24)25/h1-11H,12H2,(H,28,30)
InChIKeyMBOAGCGNEYWYRG-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.81
Rot. Bonds4

About 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one

8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one (PubChem CID 25211108) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one
PubChem CID25211108
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CN(c2cccc(C(F)(F)F)c2)c2cnccn2)c2cccc(F)c2[nH]1
InChIInChI=1S/C21H14F4N4O/c22-17-6-2-5-16-13(9-19(30)28-20(16)17)12-29(18-11-26-7-8-27-18)15-4-1-3-14(10-15)21(23,24)25/h1-11H,12H2,(H,28,30)
InChIKeyMBOAGCGNEYWYRG-UHFFFAOYSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one (CID 25211108) is 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one is O=c1cc(CN(c2cccc(C(F)(F)F)c2)c2cnccn2)c2cccc(F)c2[nH]1.
What is the InChIKey of 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one?
The InChIKey is MBOAGCGNEYWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-17-6-2-5-16-13(9-19(30)28-20(16)17)12-29(18-11-26-7-8-27-18)15-4-1-3-14(10-15)21(23,24)25/h1-11H,12H2,(H,28,30).
What are the key properties of 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one?
8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one has a molecular weight of 414.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[[N-pyrazin-2-yl-3-(trifluoromethyl)anilino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 25211108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).