N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide

C14H13F4N3O4S2 — CID 70138533

IUPACN-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
SMILESCC(N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C14H13F4N3O4S2/c1-8(27(2,23)24)21(10-5-3-9(15)4-6-10)11(22)7-25-13-20-19-12(26-13)14(16,17)18/h3-6,8H,7H2,1-2H3
InChIKeyQJUXIJQTVXHIHJ-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.50
Rot. Bonds6

About N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide

N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide (PubChem CID 70138533) has the molecular formula C14H13F4N3O4S2 and a molecular weight of 427.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
PubChem CID70138533
Molecular FormulaC14H13F4N3O4S2
Molecular Weight427.40 g/mol
Exact Mass427.03
IUPAC NameN-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
SMILESCC(N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C14H13F4N3O4S2/c1-8(27(2,23)24)21(10-5-3-9(15)4-6-10)11(22)7-25-13-20-19-12(26-13)14(16,17)18/h3-6,8H,7H2,1-2H3
InChIKeyQJUXIJQTVXHIHJ-UHFFFAOYSA-N
XLogP2.50
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;hydride
CID 173247368
1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CID 89395763
N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclopenten-1-yl)acetamide
CID 54085856
ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CID 87934626
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl] acetate
CID 10220637
2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 162568255
2-[[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(2,3,4-trifluorophenyl)acetamide
CID 142634574
N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
CID 169440701
N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
N-ethyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
CID 11463001
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide (CID 70138533) is N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide is CC(N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide?
The InChIKey is QJUXIJQTVXHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O4S2/c1-8(27(2,23)24)21(10-5-3-9(15)4-6-10)11(22)7-25-13-20-19-12(26-13)14(16,17)18/h3-6,8H,7H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide?
N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide has a molecular weight of 427.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide is sourced from PubChem (CID 70138533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).