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

C13H11F3N4O3 — CID 45491667

IUPACN-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H11F3N4O3/c1-17-11(22)12-19-9(20-23-12)6-10(21)18-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,22)(H,18,21)
InChIKeyXGCXOQOHKZYJMY-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.63
Rot. Bonds4

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

N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 45491667) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID45491667
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC NameN-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H11F3N4O3/c1-17-11(22)12-19-9(20-23-12)6-10(21)18-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,22)(H,18,21)
InChIKeyXGCXOQOHKZYJMY-UHFFFAOYSA-N
XLogP1.63
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 45491667) is N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CNC(=O)c1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XGCXOQOHKZYJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-17-11(22)12-19-9(20-23-12)6-10(21)18-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,22)(H,18,21).
What are the key properties of N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 45491667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).