N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide

C18H12F5N3O3S — CID 139369745

IUPACN-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESCS(=O)(=NC(=O)c1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H12F5N3O3S/c1-30(28,14-7-6-12(19)9-13(14)20)26-16(27)11-4-2-10(3-5-11)8-15-24-17(29-25-15)18(21,22)23/h2-7,9H,8H2,1H3
InChIKeyLWZOACQMLRPMLV-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.25
Rot. Bonds4

About N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide

N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide (PubChem CID 139369745) has the molecular formula C18H12F5N3O3S and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
PubChem CID139369745
Molecular FormulaC18H12F5N3O3S
Molecular Weight445.37 g/mol
Exact Mass445.05
IUPAC NameN-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESCS(=O)(=NC(=O)c1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H12F5N3O3S/c1-30(28,14-7-6-12(19)9-13(14)20)26-16(27)11-4-2-10(3-5-11)8-15-24-17(29-25-15)18(21,22)23/h2-7,9H,8H2,1H3
InChIKeyLWZOACQMLRPMLV-UHFFFAOYSA-N
XLogP4.25
TPSA85.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The IUPAC name of N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide (CID 139369745) is N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide is CS(=O)(=NC(=O)c1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The InChIKey is LWZOACQMLRPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O3S/c1-30(28,14-7-6-12(19)9-13(14)20)26-16(27)11-4-2-10(3-5-11)8-15-24-17(29-25-15)18(21,22)23/h2-7,9H,8H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide has a molecular weight of 445.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide is sourced from PubChem (CID 139369745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).