quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone

C22H19F3N2O4S — CID 53235100

IUPACquinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
SMILESO=C(c1cccc2cccnc12)N1CCC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F3N2O4S/c23-22(24,25)31-16-6-2-7-18(14-16)32(29,30)17-9-12-27(13-10-17)21(28)19-8-1-4-15-5-3-11-26-20(15)19/h1-8,11,14,17H,9-10,12-13H2
InChIKeyXDKIACTUFLXCNE-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.21
Rot. Bonds4

About quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone

quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone (PubChem CID 53235100) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone.

Molecular Properties

Compound Namequinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
PubChem CID53235100
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Namequinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
SMILESO=C(c1cccc2cccnc12)N1CCC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F3N2O4S/c23-22(24,25)31-16-6-2-7-18(14-16)32(29,30)17-9-12-27(13-10-17)21(28)19-8-1-4-15-5-3-11-26-20(15)19/h1-8,11,14,17H,9-10,12-13H2
InChIKeyXDKIACTUFLXCNE-UHFFFAOYSA-N
XLogP4.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
The IUPAC name of quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone (CID 53235100) is quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone.
What is the SMILES notation for quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
The canonical SMILES for quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone is O=C(c1cccc2cccnc12)N1CCC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
The InChIKey is XDKIACTUFLXCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c23-22(24,25)31-16-6-2-7-18(14-16)32(29,30)17-9-12-27(13-10-17)21(28)19-8-1-4-15-5-3-11-26-20(15)19/h1-8,11,14,17H,9-10,12-13H2.
What are the key properties of quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone has a molecular weight of 464.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone is sourced from PubChem (CID 53235100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).