N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide

C21H14F6N2O5S — CID 167197826

IUPACN-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C21H14F6N2O5S/c1-35(31,32)16-7-2-4-13(9-16)29-18(30)17-8-12(20(22,23)24)11-28-19(17)33-14-5-3-6-15(10-14)34-21(25,26)27/h2-11H,1H3,(H,29,30)
InChIKeyLGHTWJOCASURAQ-UHFFFAOYSA-N
MW520.41 g/mol
LogP5.45
Rot. Bonds6

About N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide

N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 167197826) has the molecular formula C21H14F6N2O5S and a molecular weight of 520.41 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID167197826
Molecular FormulaC21H14F6N2O5S
Molecular Weight520.41 g/mol
Exact Mass520.05
IUPAC NameN-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C21H14F6N2O5S/c1-35(31,32)16-7-2-4-13(9-16)29-18(30)17-8-12(20(22,23)24)11-28-19(17)33-14-5-3-6-15(10-14)34-21(25,26)27/h2-11H,1H3,(H,29,30)
InChIKeyLGHTWJOCASURAQ-UHFFFAOYSA-N
XLogP5.45
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
2-imidazo[1,2-a]pyridin-7-yloxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199072
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
N-(3-methylsulfonylphenyl)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199074
2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198789
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151756936
2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198263
2-[(4-fluoro-2-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199071
N-pyridazin-4-yl-2-[4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150069297
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624
N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556602

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 167197826) is N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LGHTWJOCASURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O5S/c1-35(31,32)16-7-2-4-13(9-16)29-18(30)17-8-12(20(22,23)24)11-28-19(17)33-14-5-3-6-15(10-14)34-21(25,26)27/h2-11H,1H3,(H,29,30).
What are the key properties of N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 520.41 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167197826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).