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

C28H28FN3O4 — CID 46940567

IUPAC3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H28FN3O4/c1-18-6-4-5-7-23(18)24-11-10-20(14-22(24)17-35-3)28-30-27(31-36-28)19-8-9-21(25(29)15-19)16-32(2)13-12-26(33)34/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,33,34)
InChIKeyKNWZAYJSNFGMJM-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.57
Rot. Bonds10

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

3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid (PubChem CID 46940567) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
PubChem CID46940567
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H28FN3O4/c1-18-6-4-5-7-23(18)24-11-10-20(14-22(24)17-35-3)28-30-27(31-36-28)19-8-9-21(25(29)15-19)16-32(2)13-12-26(33)34/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,33,34)
InChIKeyKNWZAYJSNFGMJM-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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid (CID 46940567) is 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid is COCc1cc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
The InChIKey is KNWZAYJSNFGMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-18-6-4-5-7-23(18)24-11-10-20(14-22(24)17-35-3)28-30-27(31-36-28)19-8-9-21(25(29)15-19)16-32(2)13-12-26(33)34/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,33,34).
What are the key properties of 3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?
3-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)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-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 46940567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).