N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide

C21H13F4N3O3S — CID 59882042

IUPACN-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cnccc1C(F)(F)F)c1ccc(Oc2cccc(F)c2C#N)cc1
InChIInChI=1S/C21H13F4N3O3S/c1-32(30,28-20(29)16-12-27-10-9-17(16)21(23,24)25)14-7-5-13(6-8-14)31-19-4-2-3-18(22)15(19)11-26/h2-10,12H,1H3
InChIKeyZXXBHOWXEFNFHJ-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.20
Rot. Bonds4

About N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide

N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 59882042) has the molecular formula C21H13F4N3O3S and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID59882042
Molecular FormulaC21H13F4N3O3S
Molecular Weight463.41 g/mol
Exact Mass463.06
IUPAC NameN-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cnccc1C(F)(F)F)c1ccc(Oc2cccc(F)c2C#N)cc1
InChIInChI=1S/C21H13F4N3O3S/c1-32(30,28-20(29)16-12-27-10-9-17(16)21(23,24)25)14-7-5-13(6-8-14)31-19-4-2-3-18(22)15(19)11-26/h2-10,12H,1H3
InChIKeyZXXBHOWXEFNFHJ-UHFFFAOYSA-N
XLogP5.20
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-(4-Fluoro-2-methylphenoxy)-N-(3-(S-methylsulfonimidoyl)phenyl)-5-(trifluoromethyl)nicotinamide
CID 169124157
2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151900828
2-[4-[(2,4-Difluorophenoxy)methyl]phenyl]sulfonylpyridine-3-carboxamide
CID 69404386
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87164976
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165040
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165112
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165120
5-[2-(3-fluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165213
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165371
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165430

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 59882042) is N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cnccc1C(F)(F)F)c1ccc(Oc2cccc(F)c2C#N)cc1.
What is the InChIKey of N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ZXXBHOWXEFNFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O3S/c1-32(30,28-20(29)16-12-27-10-9-17(16)21(23,24)25)14-7-5-13(6-8-14)31-19-4-2-3-18(22)15(19)11-26/h2-10,12H,1H3.
What are the key properties of N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59882042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).