2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid

C32H26FN3O4 — CID 58032394

IUPAC2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid
SMILESCc1ccc(-c2cncc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C32H26FN3O4/c1-19-3-8-22(9-4-19)25-15-26(18-34-17-25)29(37)16-24(32(38)39)13-21-7-12-27(28(33)14-21)30-35-31(40-36-30)23-10-5-20(2)6-11-23/h3-12,14-15,17-18,24H,13,16H2,1-2H3,(H,38,39)
InChIKeyZFHLVVCBKVQHFY-UHFFFAOYSA-N
MW535.58 g/mol
LogP6.74
Rot. Bonds9

About 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid (PubChem CID 58032394) has the molecular formula C32H26FN3O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid
PubChem CID58032394
Molecular FormulaC32H26FN3O4
Molecular Weight535.58 g/mol
Exact Mass535.19
IUPAC Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid
SMILESCc1ccc(-c2cncc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C32H26FN3O4/c1-19-3-8-22(9-4-19)25-15-26(18-34-17-25)29(37)16-24(32(38)39)13-21-7-12-27(28(33)14-21)30-35-31(40-36-30)23-10-5-20(2)6-11-23/h3-12,14-15,17-18,24H,13,16H2,1-2H3,(H,38,39)
InChIKeyZFHLVVCBKVQHFY-UHFFFAOYSA-N
XLogP6.74
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid with MolForge

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Related Compounds

5-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)nicotinic acid
CID 10179230
5-(4-Phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 773928
5-(4-Phenylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 2259039
3-(5-Methylpyridin-3-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110232
5-(4-Cyclohexylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 25110175
5-(2,3-Difluorophenyl)-3-[4-(5-propyl-2-pyridinyl)phenyl]-1,2,4-oxadiazole
CID 5051419
1-({5-[5-(3-Fluoro-4-isobutylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}methyl)azetidine-3-carboxylic acid
CID 11978280
5-[3-(4-Butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 25110343
3-[[3-Methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-yl]amino]propanoic acid
CID 46908043
3-[[5-[5-[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylpyridin-2-yl]amino]propanoic acid
CID 46908237
5-[3-(4-Fluorophenyl)-4-oxo-7-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)quinazolin-2-yl]pentanoic acid
CID 56959143
4-[3-[4-(Trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 57907182

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid (CID 58032394) is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid is Cc1ccc(-c2cncc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid?
The InChIKey is ZFHLVVCBKVQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O4/c1-19-3-8-22(9-4-19)25-15-26(18-34-17-25)29(37)16-24(32(38)39)13-21-7-12-27(28(33)14-21)30-35-31(40-36-30)23-10-5-20(2)6-11-23/h3-12,14-15,17-18,24H,13,16H2,1-2H3,(H,38,39).
What are the key properties of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid?
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid has a molecular weight of 535.58 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 58032394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).