2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid

C23H23F3N2O5S — CID 58845444

IUPAC2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCCc2nn(Cc3ccc(SC(F)(F)F)cc3)c(=O)o2)cc1)C(=O)O
InChIInChI=1S/C23H23F3N2O5S/c1-22(2,20(29)30)33-17-10-6-15(7-11-17)4-3-5-19-27-28(21(31)32-19)14-16-8-12-18(13-9-16)34-23(24,25)26/h6-13H,3-5,14H2,1-2H3,(H,29,30)
InChIKeyRKMIJZBQVQOGNL-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.91
Rot. Bonds10

About 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid (PubChem CID 58845444) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
PubChem CID58845444
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCCc2nn(Cc3ccc(SC(F)(F)F)cc3)c(=O)o2)cc1)C(=O)O
InChIInChI=1S/C23H23F3N2O5S/c1-22(2,20(29)30)33-17-10-6-15(7-11-17)4-3-5-19-27-28(21(31)32-19)14-16-8-12-18(13-9-16)34-23(24,25)26/h6-13H,3-5,14H2,1-2H3,(H,29,30)
InChIKeyRKMIJZBQVQOGNL-UHFFFAOYSA-N
XLogP4.91
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845450
2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845436
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10206489
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 59015901
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid
CID 59015898
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
ethane;3-[4-[3-[4-[(2E,3Z)-4-ethyl-2-ethylidene-5-methoxyhexa-3,5-dienyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-3-methylpentanoic acid
CID 142244998

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid (CID 58845444) is 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CCCc2nn(Cc3ccc(SC(F)(F)F)cc3)c(=O)o2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
The InChIKey is RKMIJZBQVQOGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-22(2,20(29)30)33-17-10-6-15(7-11-17)4-3-5-19-27-28(21(31)32-19)14-16-8-12-18(13-9-16)34-23(24,25)26/h6-13H,3-5,14H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid has a molecular weight of 496.51 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 58845444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).