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

C23H17F3N2O2S — CID 87165459

IUPACN-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3N2O2S/c1-16-4-3-5-21(12-16)31(2,30)28-22(29)19-13-18(14-27-15-19)7-6-17-8-10-20(11-9-17)23(24,25)26/h3-5,8-15H,1-2H3
InChIKeyZBEGMXYBWBMMPL-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.11
Rot. Bonds2

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

N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 87165459) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID87165459
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC NameN-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3N2O2S/c1-16-4-3-5-21(12-16)31(2,30)28-22(29)19-13-18(14-27-15-19)7-6-17-8-10-20(11-9-17)23(24,25)26/h3-5,8-15H,1-2H3
InChIKeyZBEGMXYBWBMMPL-UHFFFAOYSA-N
XLogP5.11
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.11
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-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 87165459) is N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is Cc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is ZBEGMXYBWBMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-16-4-3-5-21(12-16)31(2,30)28-22(29)19-13-18(14-27-15-19)7-6-17-8-10-20(11-9-17)23(24,25)26/h3-5,8-15H,1-2H3.
What are the key properties of N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).