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

C24H25FN4O4 — CID 25255272

IUPAC2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCCC(=O)Nc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C24H25FN4O4/c1-3-21(30)26-19-13-16(8-10-20(19)29-11-5-4-6-14(29)2)23-27-22(28-33-23)15-7-9-17(24(31)32)18(25)12-15/h7-10,12-14H,3-6,11H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyZIGDHIHTTHKRDJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.97
Rot. Bonds6

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

2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 25255272) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID25255272
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCCC(=O)Nc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C24H25FN4O4/c1-3-21(30)26-19-13-16(8-10-20(19)29-11-5-4-6-14(29)2)23-27-22(28-33-23)15-7-9-17(24(31)32)18(25)12-15/h7-10,12-14H,3-6,11H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyZIGDHIHTTHKRDJ-UHFFFAOYSA-N
XLogP4.97
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-Diethyl-2-{4-[2-fluoro-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 58055741
N,N-diethyl-2-[4-[2-fluoro-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055758
5-(3-Nitro-4-pyrrolidin-1-ylphenyl)-3-phenyl-1,2,4-oxadiazole
CID 16016157
1-[2-Nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]piperidine
CID 16016161
1-Methyl-4-[2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]piperazine
CID 16016177
1-{4-[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrophenyl}piperidine
CID 16016237
1-Methyl-4-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrophenyl}piperazine
CID 16016241
1-[4-(3-Methyl-1,2,4-oxadiazol-5-yl)-2-nitrophenyl]piperidine
CID 16016250
2-Methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitrophenyl]piperidine
CID 16016252
1-[4-(3-Ethyl-1,2,4-oxadiazol-5-yl)-2-nitrophenyl]piperidine
CID 16016277
1-[4-(3-Ethyl-1,2,4-oxadiazol-5-yl)-2-nitrophenyl]-4-methylpiperidine
CID 16016291
N-benzyl-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitroaniline
CID 16016293

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 25255272) is 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is CCC(=O)Nc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is ZIGDHIHTTHKRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-3-21(30)26-19-13-16(8-10-20(19)29-11-5-4-6-14(29)2)23-27-22(28-33-23)15-7-9-17(24(31)32)18(25)12-15/h7-10,12-14H,3-6,11H2,1-2H3,(H,26,30)(H,31,32).
What are the key properties of 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 452.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-methylpiperidin-1-yl)-3-(propanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 25255272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).