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

C23H17F3N2O3S — CID 87165040

IUPACN-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-31-20-9-11-21(12-10-20)32(2,30)28-22(29)18-13-17(14-27-15-18)4-3-16-5-7-19(8-6-16)23(24,25)26/h5-15H,1-2H3
InChIKeyVBJHODSAXSWTIH-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.81
Rot. Bonds3

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

N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 87165040) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID87165040
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC NameN-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-31-20-9-11-21(12-10-20)32(2,30)28-22(29)18-13-17(14-27-15-18)4-3-16-5-7-19(8-6-16)23(24,25)26/h5-15H,1-2H3
InChIKeyVBJHODSAXSWTIH-UHFFFAOYSA-N
XLogP4.81
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 87165040) is N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is VBJHODSAXSWTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-31-20-9-11-21(12-10-20)32(2,30)28-22(29)18-13-17(14-27-15-18)4-3-16-5-7-19(8-6-16)23(24,25)26/h5-15H,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 458.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).