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

C27H26FN3O4 — CID 46940299

IUPAC2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)O)c3)no2)ccc1-c1cccc(F)c1C
InChIInChI=1S/C27H26FN3O4/c1-17-22(8-5-9-24(17)28)23-11-10-20(13-21(23)16-34-3)27-29-26(30-35-27)19-7-4-6-18(12-19)14-31(2)15-25(32)33/h4-13H,14-16H2,1-3H3,(H,32,33)
InChIKeyBPEJHPLFWXIRRR-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.18
Rot. Bonds9

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

2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 46940299) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
PubChem CID46940299
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)O)c3)no2)ccc1-c1cccc(F)c1C
InChIInChI=1S/C27H26FN3O4/c1-17-22(8-5-9-24(17)28)23-11-10-20(13-21(23)16-34-3)27-29-26(30-35-27)19-7-4-6-18(12-19)14-31(2)15-25(32)33/h4-13H,14-16H2,1-3H3,(H,32,33)
InChIKeyBPEJHPLFWXIRRR-UHFFFAOYSA-N
XLogP5.18
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 46940299) is 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)O)c3)no2)ccc1-c1cccc(F)c1C.
What is the InChIKey of 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is BPEJHPLFWXIRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-17-22(8-5-9-24(17)28)23-11-10-20(13-21(23)16-34-3)27-29-26(30-35-27)19-7-4-6-18(12-19)14-31(2)15-25(32)33/h4-13H,14-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 475.52 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46940299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).