N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

C22H15F3N2O2S — CID 87165146

IUPACN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIInChI=1S/C22H15F3N2O2S/c1-30(29,20-5-3-2-4-6-20)27-21(28)18-13-17(14-26-15-18)8-7-16-9-11-19(12-10-16)22(23,24)25/h2-6,9-15H,1H3
InChIKeyIVWGGGHHTGWXJJ-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.80
Rot. Bonds2

About N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 87165146) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID87165146
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIInChI=1S/C22H15F3N2O2S/c1-30(29,20-5-3-2-4-6-20)27-21(28)18-13-17(14-26-15-18)8-7-16-9-11-19(12-10-16)22(23,24)25/h2-6,9-15H,1H3
InChIKeyIVWGGGHHTGWXJJ-UHFFFAOYSA-N
XLogP4.80
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 87165146) is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cncc(C#Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1.
What is the InChIKey of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is IVWGGGHHTGWXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c1-30(29,20-5-3-2-4-6-20)27-21(28)18-13-17(14-26-15-18)8-7-16-9-11-19(12-10-16)22(23,24)25/h2-6,9-15H,1H3.
What are the key properties of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).