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

C22H20F2N4O5 — CID 55427804

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)o2)cc1
InChIInChI=1S/C22H20F2N4O5/c1-13-2-4-14(5-3-13)22-28-27-20(33-22)8-9-21(31)32-12-19(30)25-11-18(29)26-15-6-7-16(23)17(24)10-15/h2-7,10H,8-9,11-12H2,1H3,(H,25,30)(H,26,29)
InChIKeyLABTZTOPMVOUIO-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.55
Rot. Bonds9

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

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 55427804) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
PubChem CID55427804
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)o2)cc1
InChIInChI=1S/C22H20F2N4O5/c1-13-2-4-14(5-3-13)22-28-27-20(33-22)8-9-21(31)32-12-19(30)25-11-18(29)26-15-6-7-16(23)17(24)10-15/h2-7,10H,8-9,11-12H2,1H3,(H,25,30)(H,26,29)
InChIKeyLABTZTOPMVOUIO-UHFFFAOYSA-N
XLogP2.55
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334114
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55481732
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
[2-(4-fluoroanilino)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
CID 8003554
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427827
N-(3,4-dichlorophenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 9071658
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289649
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631052
[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427868
N-[2-fluoro-5-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]phenyl]-2-methylfuran-3-carboxamide
CID 46469741
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 55401009
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427822

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 55427804) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)o2)cc1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The InChIKey is LABTZTOPMVOUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c1-13-2-4-14(5-3-13)22-28-27-20(33-22)8-9-21(31)32-12-19(30)25-11-18(29)26-15-6-7-16(23)17(24)10-15/h2-7,10H,8-9,11-12H2,1H3,(H,25,30)(H,26,29).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 458.42 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 55427804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).