methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate

C18H16FN3O3 — CID 78847449

IUPACmethyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2nc(-c3ccc(C)cc3)no2)c1
InChIInChI=1S/C18H16FN3O3/c1-11-3-5-12(6-4-11)17-21-16(25-22-17)10-20-15-9-13(18(23)24-2)7-8-14(15)19/h3-9,20H,10H2,1-2H3
InChIKeyNPDPHZADURGDEZ-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.58
Rot. Bonds5

About methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate

methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate (PubChem CID 78847449) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
PubChem CID78847449
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Namemethyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2nc(-c3ccc(C)cc3)no2)c1
InChIInChI=1S/C18H16FN3O3/c1-11-3-5-12(6-4-11)17-21-16(25-22-17)10-20-15-9-13(18(23)24-2)7-8-14(15)19/h3-9,20H,10H2,1-2H3
InChIKeyNPDPHZADURGDEZ-UHFFFAOYSA-N
XLogP3.58
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
CID 55436879
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 55437661
N-[2-fluoro-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 55544423
N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 99631138
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
N-[4-chloro-2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 60603137
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate (CID 78847449) is methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate is COC(=O)c1ccc(F)c(NCc2nc(-c3ccc(C)cc3)no2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
The InChIKey is NPDPHZADURGDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-11-3-5-12(6-4-11)17-21-16(25-22-17)10-20-15-9-13(18(23)24-2)7-8-14(15)19/h3-9,20H,10H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate has a molecular weight of 341.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate is sourced from PubChem (CID 78847449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).