tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate

C32H36FN3O4 — CID 66677970

IUPACtert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
SMILESCOCc1cc(-c2nc(-c3cc(F)cc(CN(C)CCC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C32H36FN3O4/c1-21-9-7-8-10-27(21)28-12-11-23(17-25(28)20-38-6)31-34-30(35-40-31)24-15-22(16-26(33)18-24)19-36(5)14-13-29(37)39-32(2,3)4/h7-12,15-18H,13-14,19-20H2,1-6H3
InChIKeyVYCKEHJKTPXIMK-UHFFFAOYSA-N
MW545.66 g/mol
LogP6.83
Rot. Bonds10

About tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate

tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate (PubChem CID 66677970) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
PubChem CID66677970
Molecular FormulaC32H36FN3O4
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Nametert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
SMILESCOCc1cc(-c2nc(-c3cc(F)cc(CN(C)CCC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C32H36FN3O4/c1-21-9-7-8-10-27(21)28-12-11-23(17-25(28)20-38-6)31-34-30(35-40-31)24-15-22(16-26(33)18-24)19-36(5)14-13-29(37)39-32(2,3)4/h7-12,15-18H,13-14,19-20H2,1-6H3
InChIKeyVYCKEHJKTPXIMK-UHFFFAOYSA-N
XLogP6.83
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate (CID 66677970) is tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate is COCc1cc(-c2nc(-c3cc(F)cc(CN(C)CCC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
The InChIKey is VYCKEHJKTPXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-21-9-7-8-10-27(21)28-12-11-23(17-25(28)20-38-6)31-34-30(35-40-31)24-15-22(16-26(33)18-24)19-36(5)14-13-29(37)39-32(2,3)4/h7-12,15-18H,13-14,19-20H2,1-6H3.
What are the key properties of tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate has a molecular weight of 545.66 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 66677970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).