N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C20H16F3N3O5S — CID 118273342

IUPACN-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)12-2-6-18(24-8-12)31-13-3-5-14-11(7-13)1-4-15(25-14)19(28)26-16-9-32(29,30)10-17(16)27/h1-8,16-17,27H,9-10H2,(H,26,28)
InChIKeyICEDLUGNIQPNRH-UHFFFAOYSA-N
MW467.43 g/mol
LogP2.33
Rot. Bonds4

About N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273342) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273342
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)12-2-6-18(24-8-12)31-13-3-5-14-11(7-13)1-4-15(25-14)19(28)26-16-9-32(29,30)10-17(16)27/h1-8,16-17,27H,9-10H2,(H,26,28)
InChIKeyICEDLUGNIQPNRH-UHFFFAOYSA-N
XLogP2.33
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxycyclopentyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118295367
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273326
[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273405
N-[[(2R)-pyrrolidin-2-yl]methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273479
(4-methylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273889
(3-hydroxy-4-methoxypyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273812
N-(3-cyanopropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273488
N-[2-(diethylamino)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273392
N-[3-(diethylamino)-3-oxopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273420
N-(4-methylsulfonylbutyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
CID 118273377
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273508
(2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid
CID 118273456

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273342) is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is O=C(NC1CS(=O)(=O)CC1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is ICEDLUGNIQPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c21-20(22,23)12-2-6-18(24-8-12)31-13-3-5-14-11(7-13)1-4-15(25-14)19(28)26-16-9-32(29,30)10-17(16)27/h1-8,16-17,27H,9-10H2,(H,26,28).
What are the key properties of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).