2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid

C16H18FN3O4 — CID 122110181

IUPAC2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid
SMILESCC(C)c1noc(CCC(=O)Nc2ccc(CC(=O)O)c(F)c2)n1
InChIInChI=1S/C16H18FN3O4/c1-9(2)16-19-14(24-20-16)6-5-13(21)18-11-4-3-10(7-15(22)23)12(17)8-11/h3-4,8-9H,5-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJIWJQDSNGVHMNU-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.53
Rot. Bonds7

About 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid

2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid (PubChem CID 122110181) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid
PubChem CID122110181
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid
SMILESCC(C)c1noc(CCC(=O)Nc2ccc(CC(=O)O)c(F)c2)n1
InChIInChI=1S/C16H18FN3O4/c1-9(2)16-19-14(24-20-16)6-5-13(21)18-11-4-3-10(7-15(22)23)12(17)8-11/h3-4,8-9H,5-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJIWJQDSNGVHMNU-UHFFFAOYSA-N
XLogP2.53
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46446507
N,N-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 38817806
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
2-methyl-2-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120697646
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid
CID 119136385
N-[4-(dimethylsulfamoyl)phenyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 47029394
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39033570
(2R)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119244349
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39945984
4-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119188464
N-naphthalen-2-yl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9191876

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid (CID 122110181) is 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid is CC(C)c1noc(CCC(=O)Nc2ccc(CC(=O)O)c(F)c2)n1.
What is the InChIKey of 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid?
The InChIKey is JIWJQDSNGVHMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-9(2)16-19-14(24-20-16)6-5-13(21)18-11-4-3-10(7-15(22)23)12(17)8-11/h3-4,8-9H,5-7H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid?
2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid has a molecular weight of 335.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 122110181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).