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

C21H17F4N3O4 — CID 71239934

IUPAC3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)CCc1nc(-c2ccccc2F)no1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O4/c22-15-8-4-2-6-13(15)20-27-18(32-28-20)10-9-17(29)26-16(11-19(30)31)12-5-1-3-7-14(12)21(23,24)25/h1-8,16H,9-11H2,(H,26,29)(H,30,31)
InChIKeyVXVFKRCCNVWLJX-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.16
Rot. Bonds8

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

3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 71239934) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID71239934
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)CCc1nc(-c2ccccc2F)no1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O4/c22-15-8-4-2-6-13(15)20-27-18(32-28-20)10-9-17(29)26-16(11-19(30)31)12-5-1-3-7-14(12)21(23,24)25/h1-8,16H,9-11H2,(H,26,29)(H,30,31)
InChIKeyVXVFKRCCNVWLJX-UHFFFAOYSA-N
XLogP4.16
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 71240342
3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 71269554
N-benzyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330717
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 50970826
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081827
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115080371
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 110330727
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115080368
N-[2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 110323445
N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50968169
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 156585056
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)propanamide
CID 866835

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 71239934) is 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CC(NC(=O)CCc1nc(-c2ccccc2F)no1)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VXVFKRCCNVWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c22-15-8-4-2-6-13(15)20-27-18(32-28-20)10-9-17(29)26-16(11-19(30)31)12-5-1-3-7-14(12)21(23,24)25/h1-8,16H,9-11H2,(H,26,29)(H,30,31).
What are the key properties of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 451.38 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 71239934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).