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

C22H22FN3O4 — CID 55481732

IUPAC[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)NCc3ccc(C)c(F)c3)o2)cc1
InChIInChI=1S/C22H22FN3O4/c1-14-3-7-17(8-4-14)22-26-25-20(30-22)9-10-21(28)29-13-19(27)24-12-16-6-5-15(2)18(23)11-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)
InChIKeyYCQSJAVEENHHLH-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.28
Rot. Bonds8

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

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 55481732) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
PubChem CID55481732
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)NCc3ccc(C)c(F)c3)o2)cc1
InChIInChI=1S/C22H22FN3O4/c1-14-3-7-17(8-4-14)22-26-25-20(30-22)9-10-21(28)29-13-19(27)24-12-16-6-5-15(2)18(23)11-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)
InChIKeyYCQSJAVEENHHLH-UHFFFAOYSA-N
XLogP3.28
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate 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

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427804
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427827
N,N-dimethyl-4-[[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]methyl]benzamide
CID 46541686
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427822
1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
CID 8943221
2-(4-methylphenoxy)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319572
[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427868
N-[(4-methylphenyl)methyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 38039853
2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46685633
methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate
CID 55515291
N'-[2-(2-fluorophenoxy)acetyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanehydrazide
CID 9085872
[2-(4-fluoroanilino)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
CID 8003554

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 55481732) is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The canonical SMILES for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OCC(=O)NCc3ccc(C)c(F)c3)o2)cc1.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The InChIKey is YCQSJAVEENHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-14-3-7-17(8-4-14)22-26-25-20(30-22)9-10-21(28)29-13-19(27)24-12-16-6-5-15(2)18(23)11-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27).
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 411.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 55481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).