N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide

C15H14F3N3O3 — CID 137366721

IUPACN-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C15H14F3N3O3/c1-3-11(22)13(23)19-7-10-5-4-9(6-8(10)2)12-20-14(24-21-12)15(16,17)18/h4-6H,3,7H2,1-2H3,(H,19,23)
InChIKeyLDGHTWGWIWZHLB-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.66
Rot. Bonds5

About N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide

N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide (PubChem CID 137366721) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
PubChem CID137366721
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC NameN-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C15H14F3N3O3/c1-3-11(22)13(23)19-7-10-5-4-9(6-8(10)2)12-20-14(24-21-12)15(16,17)18/h4-6H,3,7H2,1-2H3,(H,19,23)
InChIKeyLDGHTWGWIWZHLB-UHFFFAOYSA-N
XLogP2.66
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
The IUPAC name of N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide (CID 137366721) is N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide.
What is the SMILES notation for N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
The canonical SMILES for N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide is CCC(=O)C(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1C.
What is the InChIKey of N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
The InChIKey is LDGHTWGWIWZHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-3-11(22)13(23)19-7-10-5-4-9(6-8(10)2)12-20-14(24-21-12)15(16,17)18/h4-6H,3,7H2,1-2H3,(H,19,23).
What are the key properties of N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide has a molecular weight of 341.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide is sourced from PubChem (CID 137366721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).