N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C20H18F3N3O4S — CID 118273334

IUPACN-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCN(CCS(C)(=O)=O)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H18F3N3O4S/c1-26(9-10-31(2,28)29)19(27)17-6-3-13-11-15(5-7-16(13)25-17)30-18-8-4-14(12-24-18)20(21,22)23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUIWNJJLHPSXXFD-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.56
Rot. Bonds6

About N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273334) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273334
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC NameN-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCN(CCS(C)(=O)=O)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H18F3N3O4S/c1-26(9-10-31(2,28)29)19(27)17-6-3-13-11-15(5-7-16(13)25-17)30-18-8-4-14(12-24-18)20(21,22)23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUIWNJJLHPSXXFD-UHFFFAOYSA-N
XLogP3.56
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273334) is N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is CN(CCS(C)(=O)=O)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is UIWNJJLHPSXXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-26(9-10-31(2,28)29)19(27)17-6-3-13-11-15(5-7-16(13)25-17)30-18-8-4-14(12-24-18)20(21,22)23/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 453.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylsulfonylethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).