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

C32H26FN3O4 — CID 58032552

IUPAC2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid
SMILESCc1ccc(-c2cc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)ccn2)cc1
InChIInChI=1S/C32H26FN3O4/c1-19-3-8-22(9-4-19)28-17-24(13-14-34-28)29(37)18-25(32(38)39)15-21-7-12-26(27(33)16-21)30-35-31(40-36-30)23-10-5-20(2)6-11-23/h3-14,16-17,25H,15,18H2,1-2H3,(H,38,39)
InChIKeyFNCLWVYUGUPLHF-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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid (PubChem CID 58032552) 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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid
PubChem CID58032552
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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid
SMILESCc1ccc(-c2cc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)ccn2)cc1
InChIInChI=1S/C32H26FN3O4/c1-19-3-8-22(9-4-19)28-17-24(13-14-34-28)29(37)18-25(32(38)39)15-21-7-12-26(27(33)16-21)30-35-31(40-36-30)23-10-5-20(2)6-11-23/h3-14,16-17,25H,15,18H2,1-2H3,(H,38,39)
InChIKeyFNCLWVYUGUPLHF-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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763882
3-(4-(5-(5-(1,1-Difluoro-2-methylpropyl)pyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11611053
2-(5-Biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 838877
4-[5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 867088
5-(4-Butylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2055443
3-(4-(5-(5-Isobutylpyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11624780
2-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)isonicotinic acid
CID 16748789
5-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)-2-pyridinecarboxylic acid
CID 16748790
3-(3-Methylpyridin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110228
5-(4-Phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 773928
4-[5-(4-Ethylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 867086
5-(4-Phenylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 2259039

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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid (CID 58032552) is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid is Cc1ccc(-c2cc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)ccn2)cc1.
What is the InChIKey of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid?
The InChIKey is FNCLWVYUGUPLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O4/c1-19-3-8-22(9-4-19)28-17-24(13-14-34-28)29(37)18-25(32(38)39)15-21-7-12-26(27(33)16-21)30-35-31(40-36-30)23-10-5-20(2)6-11-23/h3-14,16-17,25H,15,18H2,1-2H3,(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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid?
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-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-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 58032552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).