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

C28H28FN3O4 — CID 130415276

IUPAC3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
SMILESCOCc1cc(-c2nc(-c3cccc(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccc(F)cc1C
InChIInChI=1S/C28H28FN3O4/c1-18-13-23(29)8-10-24(18)25-9-7-21(15-22(25)17-35-3)28-30-27(31-36-28)20-6-4-5-19(14-20)16-32(2)12-11-26(33)34/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,33,34)
InChIKeyRLAUNKOSDQHXQR-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.57
Rot. Bonds10

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

3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid (PubChem CID 130415276) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
PubChem CID130415276
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
SMILESCOCc1cc(-c2nc(-c3cccc(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccc(F)cc1C
InChIInChI=1S/C28H28FN3O4/c1-18-13-23(29)8-10-24(18)25-9-7-21(15-22(25)17-35-3)28-30-27(31-36-28)20-6-4-5-19(14-20)16-32(2)12-11-26(33)34/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,33,34)
InChIKeyRLAUNKOSDQHXQR-UHFFFAOYSA-N
XLogP5.57
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
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-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
tert-butyl 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678283
2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066224
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344
2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 91156070
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-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]ethanol
CID 91558654
tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 143784205
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid (CID 130415276) is 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid is COCc1cc(-c2nc(-c3cccc(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccc(F)cc1C.
What is the InChIKey of 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
The InChIKey is RLAUNKOSDQHXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-18-13-23(29)8-10-24(18)25-9-7-21(15-22(25)17-35-3)28-30-27(31-36-28)20-6-4-5-19(14-20)16-32(2)12-11-26(33)34/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,33,34).
What are the key properties of 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 130415276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).