(4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C22H20F3N3O4S — CID 118273562

IUPAC(4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
InChIInChI=1S/C22H20F3N3O4S/c1-33(30,31)17-8-10-28(11-9-17)21(29)19-5-2-14-12-16(4-6-18(14)27-19)32-20-7-3-15(13-26-20)22(23,24)25/h2-7,12-13,17H,8-11H2,1H3
InChIKeyGTSRUQHDGIMSEK-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.09
Rot. Bonds4

About (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

(4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273562) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273562
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name(4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
InChIInChI=1S/C22H20F3N3O4S/c1-33(30,31)17-8-10-28(11-9-17)21(29)19-5-2-14-12-16(4-6-18(14)27-19)32-20-7-3-15(13-26-20)22(23,24)25/h2-7,12-13,17H,8-11H2,1H3
InChIKeyGTSRUQHDGIMSEK-UHFFFAOYSA-N
XLogP4.09
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273562) is (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is CS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1.
What is the InChIKey of (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is GTSRUQHDGIMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-33(30,31)17-8-10-28(11-9-17)21(29)19-5-2-14-12-16(4-6-18(14)27-19)32-20-7-3-15(13-26-20)22(23,24)25/h2-7,12-13,17H,8-11H2,1H3.
What are the key properties of (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
(4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 479.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).