2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C13H11F4N3O3S — CID 2546667

IUPAC2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(COc2ccc(F)cc2)o1)NCC(F)(F)F
InChIInChI=1S/C13H11F4N3O3S/c14-8-1-3-9(4-2-8)22-5-11-19-20-12(23-11)24-6-10(21)18-7-13(15,16)17/h1-4H,5-7H2,(H,18,21)
InChIKeyOVLFHISHVXLFCT-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.56
Rot. Bonds7

About 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2546667) has the molecular formula C13H11F4N3O3S and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2546667
Molecular FormulaC13H11F4N3O3S
Molecular Weight365.31 g/mol
Exact Mass365.05
IUPAC Name2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(COc2ccc(F)cc2)o1)NCC(F)(F)F
InChIInChI=1S/C13H11F4N3O3S/c14-8-1-3-9(4-2-8)22-5-11-19-20-12(23-11)24-6-10(21)18-7-13(15,16)17/h1-4H,5-7H2,(H,18,21)
InChIKeyOVLFHISHVXLFCT-UHFFFAOYSA-N
XLogP2.56
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2546667) is 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nnc(COc2ccc(F)cc2)o1)NCC(F)(F)F.
What is the InChIKey of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OVLFHISHVXLFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O3S/c14-8-1-3-9(4-2-8)22-5-11-19-20-12(23-11)24-6-10(21)18-7-13(15,16)17/h1-4H,5-7H2,(H,18,21).
What are the key properties of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 365.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2546667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).