6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C20H20F3N3O3S — CID 3242224

IUPAC6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)15-2-1-3-16(13-15)25-8-10-26(11-9-25)30(28,29)17-5-6-18-14(12-17)4-7-19(27)24-18/h1-3,5-6,12-13H,4,7-11H2,(H,24,27)
InChIKeyIUPZFCVGOOAMMD-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.10
Rot. Bonds3

About 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 3242224) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID3242224
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)15-2-1-3-16(13-15)25-8-10-26(11-9-25)30(28,29)17-5-6-18-14(12-17)4-7-19(27)24-18/h1-3,5-6,12-13H,4,7-11H2,(H,24,27)
InChIKeyIUPZFCVGOOAMMD-UHFFFAOYSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 3242224) is 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1.
What is the InChIKey of 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IUPZFCVGOOAMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c21-20(22,23)15-2-1-3-16(13-15)25-8-10-26(11-9-25)30(28,29)17-5-6-18-14(12-17)4-7-19(27)24-18/h1-3,5-6,12-13H,4,7-11H2,(H,24,27).
What are the key properties of 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 439.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 3242224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).