4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one

C21H20F3N3O4S — CID 31845700

IUPAC4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCCc4cc(C(F)(F)F)ccc43)c2)CCN1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)16-6-7-18-14(11-16)4-2-9-27(18)20(29)15-3-1-5-17(12-15)32(30,31)26-10-8-25-19(28)13-26/h1,3,5-7,11-12H,2,4,8-10,13H2,(H,25,28)
InChIKeyGAVCWWUZZOBZES-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.42
Rot. Bonds3

About 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one

4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one (PubChem CID 31845700) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one
PubChem CID31845700
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCCc4cc(C(F)(F)F)ccc43)c2)CCN1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)16-6-7-18-14(11-16)4-2-9-27(18)20(29)15-3-1-5-17(12-15)32(30,31)26-10-8-25-19(28)13-26/h1,3,5-7,11-12H,2,4,8-10,13H2,(H,25,28)
InChIKeyGAVCWWUZZOBZES-UHFFFAOYSA-N
XLogP2.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one with MolForge

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Related Compounds

N-propan-2-yl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 31845243
N-methoxy-N-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 31843707
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
4-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 39977453
4-[3-[(2R)-2-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 97013377
(3-chlorophenyl)-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17248252
1-benzoyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247827
(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557
thiophen-3-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31843246

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one (CID 31845700) is 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one is O=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCCc4cc(C(F)(F)F)ccc43)c2)CCN1.
What is the InChIKey of 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one?
The InChIKey is GAVCWWUZZOBZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)16-6-7-18-14(11-16)4-2-9-27(18)20(29)15-3-1-5-17(12-15)32(30,31)26-10-8-25-19(28)13-26/h1,3,5-7,11-12H,2,4,8-10,13H2,(H,25,28).
What are the key properties of 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one?
4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one has a molecular weight of 467.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 31845700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).