(4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C26H27F3N2O5S2 — CID 25256669

IUPAC(4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2cc(S(C)(=O)=O)c3ccccc3n2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O5S2/c1-25(2,38(35,36)19-8-6-7-18(15-19)26(27,28)29)17-11-13-31(14-12-17)24(32)22-16-23(37(3,33)34)20-9-4-5-10-21(20)30-22/h4-10,15-17H,11-14H2,1-3H3
InChIKeyOPALOYNWGGBEMP-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.76
Rot. Bonds5

About (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

(4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 25256669) has the molecular formula C26H27F3N2O5S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID25256669
Molecular FormulaC26H27F3N2O5S2
Molecular Weight568.64 g/mol
Exact Mass568.13
IUPAC Name(4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2cc(S(C)(=O)=O)c3ccccc3n2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O5S2/c1-25(2,38(35,36)19-8-6-7-18(15-19)26(27,28)29)17-11-13-31(14-12-17)24(32)22-16-23(37(3,33)34)20-9-4-5-10-21(20)30-22/h4-10,15-17H,11-14H2,1-3H3
InChIKeyOPALOYNWGGBEMP-UHFFFAOYSA-N
XLogP4.76
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 25256669) is (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2cc(S(C)(=O)=O)c3ccccc3n2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is OPALOYNWGGBEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5S2/c1-25(2,38(35,36)19-8-6-7-18(15-19)26(27,28)29)17-11-13-31(14-12-17)24(32)22-16-23(37(3,33)34)20-9-4-5-10-21(20)30-22/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
(4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 568.64 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylquinolin-2-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).