2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

C16H10F4N2O4S2 — CID 44562840

IUPAC2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F
InChIInChI=1S/C16H10F4N2O4S2/c17-10-3-1-9(2-4-10)7-28(24,25)8-13-21-15(26-22-13)12-6-5-11(27-12)14(23)16(18,19)20/h1-6H,7-8H2
InChIKeyYQEDPXDHNQVERX-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.80
Rot. Bonds6

About 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 44562840) has the molecular formula C16H10F4N2O4S2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID44562840
Molecular FormulaC16H10F4N2O4S2
Molecular Weight434.39 g/mol
Exact Mass434.00
IUPAC Name2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F
InChIInChI=1S/C16H10F4N2O4S2/c17-10-3-1-9(2-4-10)7-28(24,25)8-13-21-15(26-22-13)12-6-5-11(27-12)14(23)16(18,19)20/h1-6H,7-8H2
InChIKeyYQEDPXDHNQVERX-UHFFFAOYSA-N
XLogP3.80
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 44562840) is 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is O=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is YQEDPXDHNQVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O4S2/c17-10-3-1-9(2-4-10)7-28(24,25)8-13-21-15(26-22-13)12-6-5-11(27-12)14(23)16(18,19)20/h1-6H,7-8H2.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 434.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44562840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).