3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C12H9F3N4O3 — CID 45491875

IUPAC3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H9F3N4O3/c13-12(14,15)6-2-1-3-7(4-6)17-9(20)5-8-18-11(10(16)21)22-19-8/h1-4H,5H2,(H2,16,21)(H,17,20)
InChIKeyLCXZZUIBFSGUTP-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.37
Rot. Bonds4

About 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 45491875) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID45491875
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H9F3N4O3/c13-12(14,15)6-2-1-3-7(4-6)17-9(20)5-8-18-11(10(16)21)22-19-8/h1-4H,5H2,(H2,16,21)(H,17,20)
InChIKeyLCXZZUIBFSGUTP-UHFFFAOYSA-N
XLogP1.37
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 45491875) is 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LCXZZUIBFSGUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c13-12(14,15)6-2-1-3-7(4-6)17-9(20)5-8-18-11(10(16)21)22-19-8/h1-4H,5H2,(H2,16,21)(H,17,20).
What are the key properties of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 314.22 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 45491875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).