4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid

C28H24F4N2O3 — CID 162069078

IUPAC4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cc(F)cc(CCC(C)(C)C(=O)O)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C28H24F4N2O3/c1-16-6-4-5-7-21(16)22-9-8-18(15-23(22)28(30,31)32)25-33-24(34-37-25)19-12-17(13-20(29)14-19)10-11-27(2,3)26(35)36/h4-9,12-15H,10-11H2,1-3H3,(H,35,36)
InChIKeyZAVKFJLSEHYNLV-UHFFFAOYSA-N
MW512.50 g/mol
LogP7.58
Rot. Bonds7

About 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid

4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid (PubChem CID 162069078) has the molecular formula C28H24F4N2O3 and a molecular weight of 512.50 g/mol. Its IUPAC name is 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid
PubChem CID162069078
Molecular FormulaC28H24F4N2O3
Molecular Weight512.50 g/mol
Exact Mass512.17
IUPAC Name4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cc(F)cc(CCC(C)(C)C(=O)O)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C28H24F4N2O3/c1-16-6-4-5-7-21(16)22-9-8-18(15-23(22)28(30,31)32)25-33-24(34-37-25)19-12-17(13-20(29)14-19)10-11-27(2,3)26(35)36/h4-9,12-15H,10-11H2,1-3H3,(H,35,36)
InChIKeyZAVKFJLSEHYNLV-UHFFFAOYSA-N
XLogP7.58
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
CID 56601174
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylbutanoic acid
CID 123463426
(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56601976
(2S)-2-[methyl-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56602379
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 66652975
(2S)-2-[ethyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56599581
2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid
CID 46931677
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-3,3-dimethylbutanoic acid
CID 66678544
(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
CID 121306602
(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 56600373
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid (CID 162069078) is 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3cc(F)cc(CCC(C)(C)C(=O)O)c3)no2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid?
The InChIKey is ZAVKFJLSEHYNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O3/c1-16-6-4-5-7-21(16)22-9-8-18(15-23(22)28(30,31)32)25-33-24(34-37-25)19-12-17(13-20(29)14-19)10-11-27(2,3)26(35)36/h4-9,12-15H,10-11H2,1-3H3,(H,35,36).
What are the key properties of 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid?
4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid has a molecular weight of 512.50 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 162069078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).