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

C21H20FN3O4 — CID 37415048

IUPACmethyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C21H20FN3O4/c1-25(13-14-3-5-16(6-4-14)21(27)28-2)19(26)12-11-18-23-20(24-29-18)15-7-9-17(22)10-8-15/h3-10H,11-13H2,1-2H3
InChIKeyQUWWERQSDYEIHH-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.25
Rot. Bonds7

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

methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate (PubChem CID 37415048) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
PubChem CID37415048
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namemethyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C21H20FN3O4/c1-25(13-14-3-5-16(6-4-14)21(27)28-2)19(26)12-11-18-23-20(24-29-18)15-7-9-17(22)10-8-15/h3-10H,11-13H2,1-2H3
InChIKeyQUWWERQSDYEIHH-UHFFFAOYSA-N
XLogP3.25
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
CID 37411312
3-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100548168
N-[(3-fluorophenyl)methyl]-3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 137026778
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55569678
N-benzyl-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46537162
N-[(3,4-difluorophenyl)methyl]-N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55557943
N-methyl-4-[[methyl-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]methyl]benzamide
CID 8967841
4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179
N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198217
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471
N-benzyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 110330721
methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate
CID 37414906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate (CID 37415048) is methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate?
The InChIKey is QUWWERQSDYEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-25(13-14-3-5-16(6-4-14)21(27)28-2)19(26)12-11-18-23-20(24-29-18)15-7-9-17(22)10-8-15/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate?
methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate has a molecular weight of 397.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate is sourced from PubChem (CID 37415048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).