1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one

C28H28FN3O3 — CID 58066281

IUPAC1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCOCc1cc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H28FN3O3/c1-18-7-5-6-8-24(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/h5-14H,15-17H2,1-4H3
InChIKeyWIYBDYSVRAJPGL-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.69
Rot. Bonds9

About 1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]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 58066281) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 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 Name1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
PubChem CID58066281
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCOCc1cc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H28FN3O3/c1-18-7-5-6-8-24(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/h5-14H,15-17H2,1-4H3
InChIKeyWIYBDYSVRAJPGL-UHFFFAOYSA-N
XLogP5.69
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678210
2-[[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]ethanol
CID 91558654
tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66652848
2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanol
CID 58066373
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
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
2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46941017
2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
CID 172843089
2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 58083442
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478

Frequently Asked Questions

What is the IUPAC name of 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 1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one (CID 58066281) is 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 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 1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one is COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 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 WIYBDYSVRAJPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-18-7-5-6-8-24(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/h5-14H,15-17H2,1-4H3.
What are the key properties of 1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]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 473.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58066281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).