2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C21H17F4N3O3S — CID 169124157

IUPAC2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2C)c1
InChIInChI=1S/C21H17F4N3O3S/c1-12-8-14(22)6-7-18(12)31-20-17(9-13(11-27-20)21(23,24)25)19(29)28-15-4-3-5-16(10-15)32(2,26)30/h3-11,26H,1-2H3,(H,28,29)/t32-/m1/s1
InChIKeyIIJWTXGHWFZLBF-JGCGQSQUSA-N
MW467.44 g/mol
LogP5.63
Rot. Bonds5

About 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169124157) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID169124157
Molecular FormulaC21H17F4N3O3S
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC Name2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2C)c1
InChIInChI=1S/C21H17F4N3O3S/c1-12-8-14(22)6-7-18(12)31-20-17(9-13(11-27-20)21(23,24)25)19(29)28-15-4-3-5-16(10-15)32(2,26)30/h3-11,26H,1-2H3,(H,28,29)/t32-/m1/s1
InChIKeyIIJWTXGHWFZLBF-JGCGQSQUSA-N
XLogP5.63
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 169124157) is 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2C)c1.
What is the InChIKey of 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IIJWTXGHWFZLBF-JGCGQSQUSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c1-12-8-14(22)6-7-18(12)31-20-17(9-13(11-27-20)21(23,24)25)19(29)28-15-4-3-5-16(10-15)32(2,26)30/h3-11,26H,1-2H3,(H,28,29)/t32-/m1/s1.
What are the key properties of 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenoxy)-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169124157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).