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

C21H18F3N3O4S — CID 118273763

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H18F3N3O4S/c1-27(15-8-9-32(29,30)12-15)20(28)18-5-2-13-10-16(4-6-17(13)26-18)31-19-7-3-14(11-25-19)21(22,23)24/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyJGPHVPMWIUERNB-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.70
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273763) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273763
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESCN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H18F3N3O4S/c1-27(15-8-9-32(29,30)12-15)20(28)18-5-2-13-10-16(4-6-17(13)26-18)31-19-7-3-14(11-25-19)21(22,23)24/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyJGPHVPMWIUERNB-UHFFFAOYSA-N
XLogP3.70
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273763) is N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is CN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is JGPHVPMWIUERNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-27(15-8-9-32(29,30)12-15)20(28)18-5-2-13-10-16(4-6-17(13)26-18)31-19-7-3-14(11-25-19)21(22,23)24/h2-7,10-11,15H,8-9,12H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 465.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).