2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C21H13ClF6N2O5S — CID 151756936

IUPAC2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(OC(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H13ClF6N2O5S/c1-36(32,33)14-5-2-12(3-6-14)30-18(31)15-8-11(20(23,24)25)10-29-19(15)34-17-7-4-13(9-16(17)22)35-21(26,27)28/h2-10H,1H3,(H,30,31)
InChIKeyRPTAZISVQMUUAN-UHFFFAOYSA-N
MW554.85 g/mol
LogP6.10
Rot. Bonds6

About 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 151756936) has the molecular formula C21H13ClF6N2O5S and a molecular weight of 554.85 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID151756936
Molecular FormulaC21H13ClF6N2O5S
Molecular Weight554.85 g/mol
Exact Mass554.01
IUPAC Name2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(OC(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H13ClF6N2O5S/c1-36(32,33)14-5-2-12(3-6-14)30-18(31)15-8-11(20(23,24)25)10-29-19(15)34-17-7-4-13(9-16(17)22)35-21(26,27)28/h2-10H,1H3,(H,30,31)
InChIKeyRPTAZISVQMUUAN-UHFFFAOYSA-N
XLogP6.10
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151376738
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-yl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151579165
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167197826
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198789
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
N-pyridazin-4-yl-2-[4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150069297
N-(3-methylsulfonylphenyl)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199074
2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198263

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 151756936) is 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(OC(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RPTAZISVQMUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF6N2O5S/c1-36(32,33)14-5-2-12(3-6-14)30-18(31)15-8-11(20(23,24)25)10-29-19(15)34-17-7-4-13(9-16(17)22)35-21(26,27)28/h2-10H,1H3,(H,30,31).
What are the key properties of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 554.85 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 151756936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).