2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid

C25H24FN3O4 — CID 70843347

IUPAC2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)cc3)no2)ccc1C1=C(F)C=CCC1
InChIInChI=1S/C25H24FN3O4/c1-32-15-19-12-18(10-11-20(19)21-4-2-3-5-22(21)26)25-28-24(29-33-25)17-8-6-16(7-9-17)13-27-14-23(30)31/h3,5-12,27H,2,4,13-15H2,1H3,(H,30,31)
InChIKeyMGYSTASHNGTYKA-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.75
Rot. Bonds9

About 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid

2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (PubChem CID 70843347) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
PubChem CID70843347
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)cc3)no2)ccc1C1=C(F)C=CCC1
InChIInChI=1S/C25H24FN3O4/c1-32-15-19-12-18(10-11-20(19)21-4-2-3-5-22(21)26)25-28-24(29-33-25)17-8-6-16(7-9-17)13-27-14-23(30)31/h3,5-12,27H,2,4,13-15H2,1H3,(H,30,31)
InChIKeyMGYSTASHNGTYKA-UHFFFAOYSA-N
XLogP4.75
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46941017
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
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-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066224
3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
2-[[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]ethanol
CID 91558654
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-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 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (CID 70843347) is 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CNCC(=O)O)cc3)no2)ccc1C1=C(F)C=CCC1.
What is the InChIKey of 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The InChIKey is MGYSTASHNGTYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-32-15-19-12-18(10-11-20(19)21-4-2-3-5-22(21)26)25-28-24(29-33-25)17-8-6-16(7-9-17)13-27-14-23(30)31/h3,5-12,27H,2,4,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[4-(2-fluorocyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 70843347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).