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

C14H11F4N3O3 — CID 137366797

IUPACN-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C14H11F4N3O3/c1-2-10(22)12(23)19-6-8-4-3-7(5-9(8)15)11-20-13(24-21-11)14(16,17)18/h3-5H,2,6H2,1H3,(H,19,23)
InChIKeyLGDKOXQUODNJBW-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.49
Rot. Bonds5

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

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide (PubChem CID 137366797) has the molecular formula C14H11F4N3O3 and a molecular weight of 345.25 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
PubChem CID137366797
Molecular FormulaC14H11F4N3O3
Molecular Weight345.25 g/mol
Exact Mass345.07
IUPAC NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C14H11F4N3O3/c1-2-10(22)12(23)19-6-8-4-3-7(5-9(8)15)11-20-13(24-21-11)14(16,17)18/h3-5H,2,6H2,1H3,(H,19,23)
InChIKeyLGDKOXQUODNJBW-UHFFFAOYSA-N
XLogP2.49
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
CID 137366721
N-[[2-ethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135326209
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxycyclopropanecarboxamide
CID 155768929
N-[[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-methoxyacetamide
CID 135326208
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 140911406
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489835
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
CID 147853907
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532683

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide (CID 137366797) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide.
What is the SMILES notation for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
The canonical SMILES for N-[[2-fluoro-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)cc1F.
What is the InChIKey of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
The InChIKey is LGDKOXQUODNJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O3/c1-2-10(22)12(23)19-6-8-4-3-7(5-9(8)15)11-20-13(24-21-11)14(16,17)18/h3-5H,2,6H2,1H3,(H,19,23).
What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide?
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide has a molecular weight of 345.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide is sourced from PubChem (CID 137366797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).