2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

C14H12F3N3O3S — CID 44562800

IUPAC2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1)N1CCCC1
InChIInChI=1S/C14H12F3N3O3S/c15-14(16,17)12(22)8-3-4-9(24-8)13-18-10(19-23-13)7-11(21)20-5-1-2-6-20/h3-4H,1-2,5-7H2
InChIKeyTYVAUJDHKZVDDN-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.71
Rot. Bonds4

About 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 44562800) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID44562800
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1)N1CCCC1
InChIInChI=1S/C14H12F3N3O3S/c15-14(16,17)12(22)8-3-4-9(24-8)13-18-10(19-23-13)7-11(21)20-5-1-2-6-20/h3-4H,1-2,5-7H2
InChIKeyTYVAUJDHKZVDDN-UHFFFAOYSA-N
XLogP2.71
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 44562800) is 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is O=C(Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1)N1CCCC1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is TYVAUJDHKZVDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c15-14(16,17)12(22)8-3-4-9(24-8)13-18-10(19-23-13)7-11(21)20-5-1-2-6-20/h3-4H,1-2,5-7H2.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 359.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44562800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).