N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C21H20F3N3O4S — CID 118273377

IUPACN-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCS(=O)(=O)CCCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C21H20F3N3O4S/c1-32(29,30)11-3-2-10-25-20(28)18-7-4-14-12-16(6-8-17(14)27-18)31-19-9-5-15(13-26-19)21(22,23)24/h4-9,12-13H,2-3,10-11H2,1H3,(H,25,28)
InChIKeyOXTDNKQCDUKFHM-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.00
Rot. Bonds8

About N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273377) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273377
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC NameN-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCS(=O)(=O)CCCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C21H20F3N3O4S/c1-32(29,30)11-3-2-10-25-20(28)18-7-4-14-12-16(6-8-17(14)27-18)31-19-9-5-15(13-26-19)21(22,23)24/h4-9,12-13H,2-3,10-11H2,1H3,(H,25,28)
InChIKeyOXTDNKQCDUKFHM-UHFFFAOYSA-N
XLogP4.00
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanopropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273488
N-[3-(diethylamino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273420
N-[2-(diethylamino)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273392
N-[[(2R)-pyrrolidin-2-yl]methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273479
N-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273384
(4-methylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273889
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273994
N-(2-hydroxycyclopentyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118295367
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273342
[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone
CID 122549607
[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273405
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273326

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273377) is N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is CS(=O)(=O)CCCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is OXTDNKQCDUKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-32(29,30)11-3-2-10-25-20(28)18-7-4-14-12-16(6-8-17(14)27-18)31-19-9-5-15(13-26-19)21(22,23)24/h4-9,12-13H,2-3,10-11H2,1H3,(H,25,28).
What are the key properties of N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).