3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

C24H26F3NO2 — CID 158471826

IUPAC3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCc2cc(CCC(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C24H26F3NO2/c1-16(2)14-23(30)28-13-3-4-19-15-17(5-11-21(19)28)6-12-22(29)18-7-9-20(10-8-18)24(25,26)27/h5,7-11,15-16H,3-4,6,12-14H2,1-2H3
InChIKeyHGLBVJCEGWLOAQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.85
Rot. Bonds6

About 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (PubChem CID 158471826) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
PubChem CID158471826
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCc2cc(CCC(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C24H26F3NO2/c1-16(2)14-23(30)28-13-3-4-19-15-17(5-11-21(19)28)6-12-22(29)18-7-9-20(10-8-18)24(25,26)27/h5,7-11,15-16H,3-4,6,12-14H2,1-2H3
InChIKeyHGLBVJCEGWLOAQ-UHFFFAOYSA-N
XLogP5.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 159263251
N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 142580229
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
CID 95414286
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
1-[5-(4-aminobutanoyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340988
1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258608
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
CID 142580111
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013
1-[5-(2-aminopentyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82259881
1-[5-(2-aminohexyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82259825
1-[[4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 31843433

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (CID 158471826) is 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCc2cc(CCC(=O)c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The InChIKey is HGLBVJCEGWLOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-16(2)14-23(30)28-13-3-4-19-15-17(5-11-21(19)28)6-12-22(29)18-7-9-20(10-8-18)24(25,26)27/h5,7-11,15-16H,3-4,6,12-14H2,1-2H3.
What are the key properties of 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one has a molecular weight of 417.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is sourced from PubChem (CID 158471826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).