4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate

C28H22F7N2O4- — CID 159659622

IUPAC4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCN2C(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H22F4N2O2.C2HF3O2/c1-16(31-24(33)17-7-10-22(27)11-8-17)18-9-12-23-19(14-18)5-3-13-32(23)25(34)20-4-2-6-21(15-20)26(28,29)30;3-2(4,5)1(6)7/h2,4,6-12,14-16H,3,5,13H2,1H3,(H,31,33);(H,6,7)/p-1
InChIKeyONQVGVPICCDKPM-UHFFFAOYSA-M
MW583.48 g/mol
LogP5.23
Rot. Bonds4

About 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate

4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate (PubChem CID 159659622) has the molecular formula C28H22F7N2O4- and a molecular weight of 583.48 g/mol. Its IUPAC name is 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate
PubChem CID159659622
Molecular FormulaC28H22F7N2O4-
Molecular Weight583.48 g/mol
Exact Mass583.15
IUPAC Name4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCN2C(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H22F4N2O2.C2HF3O2/c1-16(31-24(33)17-7-10-22(27)11-8-17)18-9-12-23-19(14-18)5-3-13-32(23)25(34)20-4-2-6-21(15-20)26(28,29)30;3-2(4,5)1(6)7/h2,4,6-12,14-16H,3,5,13H2,1H3,(H,31,33);(H,6,7)/p-1
InChIKeyONQVGVPICCDKPM-UHFFFAOYSA-M
XLogP5.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide
CID 159659623
N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 132664986
N-[1-(1-benzoyl-2,3-dihydroindol-5-yl)ethyl]-4-fluorobenzamide
CID 175217591
4-fluoro-N-[1-[5-[3-(trifluoromethyl)benzoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide
CID 142580553
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
N-propan-2-yl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 31845243
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
1-(4-fluorobenzoyl)-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 29148983
1-benzoyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247827
1-propan-2-yl-3-[3-(6-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]urea
CID 52724176
N-tert-butyl-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248086
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate (CID 159659622) is 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate is CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCN2C(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate?
The InChIKey is ONQVGVPICCDKPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F4N2O2.C2HF3O2/c1-16(31-24(33)17-7-10-22(27)11-8-17)18-9-12-23-19(14-18)5-3-13-32(23)25(34)20-4-2-6-21(15-20)26(28,29)30;3-2(4,5)1(6)7/h2,4,6-12,14-16H,3,5,13H2,1H3,(H,31,33);(H,6,7)/p-1.
What are the key properties of 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate?
4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate has a molecular weight of 583.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-6-yl]ethyl]benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159659622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).