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

C17H11F4N3O3S — CID 146264395

IUPAC3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
SMILESCS(=O)(=NC(=O)c1cccc(F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F4N3O3S/c1-28(26,24-15(25)11-3-2-4-12(18)9-11)13-7-5-10(6-8-13)14-22-16(27-23-14)17(19,20)21/h2-9H,1H3
InChIKeyOGOSHNZUTAWMJA-UHFFFAOYSA-N
MW413.35 g/mol
LogP4.19
Rot. Bonds3

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

3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide (PubChem CID 146264395) has the molecular formula C17H11F4N3O3S and a molecular weight of 413.35 g/mol. Its IUPAC name is 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
PubChem CID146264395
Molecular FormulaC17H11F4N3O3S
Molecular Weight413.35 g/mol
Exact Mass413.05
IUPAC Name3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
SMILESCS(=O)(=NC(=O)c1cccc(F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F4N3O3S/c1-28(26,24-15(25)11-3-2-4-12(18)9-11)13-7-5-10(6-8-13)14-22-16(27-23-14)17(19,20)21/h2-9H,1H3
InChIKeyOGOSHNZUTAWMJA-UHFFFAOYSA-N
XLogP4.19
TPSA85.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370099
N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
CID 139369973
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532699
N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 155269148
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532736
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 153332548
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide?
The IUPAC name of 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide (CID 146264395) is 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide.
What is the SMILES notation for 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide?
The canonical SMILES for 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide is CS(=O)(=NC(=O)c1cccc(F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide?
The InChIKey is OGOSHNZUTAWMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3S/c1-28(26,24-15(25)11-3-2-4-12(18)9-11)13-7-5-10(6-8-13)14-22-16(27-23-14)17(19,20)21/h2-9H,1H3.
What are the key properties of 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide?
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide has a molecular weight of 413.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide is sourced from PubChem (CID 146264395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).