methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate

C20H17F2N3O5 — CID 56726050

IUPACmethyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1ccc(OC)cc1)c1nnc(C(F)(F)c2ccccc2)o1
InChIInChI=1S/C20H17F2N3O5/c1-28-14-10-8-12(9-11-14)16(26)23-15(18(27)29-2)17-24-25-19(30-17)20(21,22)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,23,26)
InChIKeyBZTXDSNCGUIOBV-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.86
Rot. Bonds7

About methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate

methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 56726050) has the molecular formula C20H17F2N3O5 and a molecular weight of 417.37 g/mol. Its IUPAC name is methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
PubChem CID56726050
Molecular FormulaC20H17F2N3O5
Molecular Weight417.37 g/mol
Exact Mass417.11
IUPAC Namemethyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1ccc(OC)cc1)c1nnc(C(F)(F)c2ccccc2)o1
InChIInChI=1S/C20H17F2N3O5/c1-28-14-10-8-12(9-11-14)16(26)23-15(18(27)29-2)17-24-25-19(30-17)20(21,22)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,23,26)
InChIKeyBZTXDSNCGUIOBV-UHFFFAOYSA-N
XLogP2.86
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate (CID 56726050) is methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate is COC(=O)C(NC(=O)c1ccc(OC)cc1)c1nnc(C(F)(F)c2ccccc2)o1.
What is the InChIKey of methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is BZTXDSNCGUIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5/c1-28-14-10-8-12(9-11-14)16(26)23-15(18(27)29-2)17-24-25-19(30-17)20(21,22)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,23,26).
What are the key properties of methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate?
methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 417.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 56726050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).