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2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid

C20H17F3N2O3 — CID 157080042

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C20H17F3N2O3/c1-19(2,18(26)27)17-25-24-16(28-17)15-6-4-3-5-13(15)11-12-7-9-14(10-8-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyYCZHCDMRVGASJD-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.71
Rot. Bonds5

About 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid

2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 157080042) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID157080042
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C20H17F3N2O3/c1-19(2,18(26)27)17-25-24-16(28-17)15-6-4-3-5-13(15)11-12-7-9-14(10-8-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyYCZHCDMRVGASJD-UHFFFAOYSA-N
XLogP4.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid (CID 157080042) is 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid is CC(C)(C(=O)O)c1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is YCZHCDMRVGASJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-19(2,18(26)27)17-25-24-16(28-17)15-6-4-3-5-13(15)11-12-7-9-14(10-8-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 390.36 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 157080042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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