tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one

C89H94F2N8O10 — CID 161320916

IUPACtert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCCc1ccccc1-c1ccc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)cc1COC.COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)co2)ccc1-c1ccccc1C
InChIInChI=1S/C32H36N2O4.C29H30FN3O3.C28H28FN3O3/c1-22-10-7-8-13-27(22)28-15-14-25(17-26(28)20-36-6)31-33-29(21-37-31)24-12-9-11-23(16-24)18-34(5)19-30(35)38-32(2,3)4;1-5-20-8-6-7-9-25(20)26-12-10-22(15-24(26)18-35-4)29-31-28(32-36-29)21-11-13-27(30)23(14-21)17-33(3)16-19(2)34;1-18-7-5-6-8-24(18)25-11-9-21(14-23(25)17-34-4)28-30-27(31-35-28)20-10-12-26(29)22(13-20)16-32(3)15-19(2)33/h7-17,21H,18-20H2,1-6H3;6-15H,5,16-18H2,1-4H3;5-14H,15-17H2,1-4H3
InChIKeyVKDBVMGFIVLEJH-UHFFFAOYSA-N
MW1473.77 g/mol
LogP18.53
Rot. Bonds28

About tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one

tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one (PubChem CID 161320916) has the molecular formula C89H94F2N8O10 and a molecular weight of 1473.77 g/mol. Its IUPAC name is tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one.

Molecular Properties

Compound Nametert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
PubChem CID161320916
Molecular FormulaC89H94F2N8O10
Molecular Weight1473.77 g/mol
Exact Mass1472.71
IUPAC Nametert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCCc1ccccc1-c1ccc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)cc1COC.COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)co2)ccc1-c1ccccc1C
InChIInChI=1S/C32H36N2O4.C29H30FN3O3.C28H28FN3O3/c1-22-10-7-8-13-27(22)28-15-14-25(17-26(28)20-36-6)31-33-29(21-37-31)24-12-9-11-23(16-24)18-34(5)19-30(35)38-32(2,3)4;1-5-20-8-6-7-9-25(20)26-12-10-22(15-24(26)18-35-4)29-31-28(32-36-29)21-11-13-27(30)23(14-21)17-33(3)16-19(2)34;1-18-7-5-6-8-24(18)25-11-9-21(14-23(25)17-34-4)28-30-27(31-35-28)20-10-12-26(29)22(13-20)16-32(3)15-19(2)33/h7-17,21H,18-20H2,1-6H3;6-15H,5,16-18H2,1-4H3;5-14H,15-17H2,1-4H3
InChIKeyVKDBVMGFIVLEJH-UHFFFAOYSA-N
XLogP18.53
TPSA201.72 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.77
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one?
The IUPAC name of tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one (CID 161320916) is tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one.
What is the SMILES notation for tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one?
The canonical SMILES for tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one is CCc1ccccc1-c1ccc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)cc1COC.COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)co2)ccc1-c1ccccc1C.
What is the InChIKey of tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one?
The InChIKey is VKDBVMGFIVLEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4.C29H30FN3O3.C28H28FN3O3/c1-22-10-7-8-13-27(22)28-15-14-25(17-26(28)20-36-6)31-33-29(21-37-31)24-12-9-11-23(16-24)18-34(5)19-30(35)38-32(2,3)4;1-5-20-8-6-7-9-25(20)26-12-10-22(15-24(26)18-35-4)29-31-28(32-36-29)21-11-13-27(30)23(14-21)17-33(3)16-19(2)34;1-18-7-5-6-8-24(18)25-11-9-21(14-23(25)17-34-4)28-30-27(31-35-28)20-10-12-26(29)22(13-20)16-32(3)15-19(2)33/h7-17,21H,18-20H2,1-6H3;6-15H,5,16-18H2,1-4H3;5-14H,15-17H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one?
tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one has a molecular weight of 1473.77 g/mol, XLogP of 18.53, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methyl-methylamino]acetate;1-[[5-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]propan-2-one;1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one is sourced from PubChem (CID 161320916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).