4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid

C25H18F3N3O5 — CID 59863069

IUPAC4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2noc(-c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H18F3N3O5/c26-25(27,28)19-14-16(8-11-20(19)35-18-4-2-1-3-5-18)24-30-23(31-36-24)15-6-9-17(10-7-15)29-21(32)12-13-22(33)34/h1-11,14H,12-13H2,(H,29,32)(H,33,34)
InChIKeyFVFVKUFTJSEALD-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.02
Rot. Bonds8

About 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid

4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid (PubChem CID 59863069) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid
PubChem CID59863069
Molecular FormulaC25H18F3N3O5
Molecular Weight497.43 g/mol
Exact Mass497.12
IUPAC Name4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2noc(-c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H18F3N3O5/c26-25(27,28)19-14-16(8-11-20(19)35-18-4-2-1-3-5-18)24-30-23(31-36-24)15-6-9-17(10-7-15)29-21(32)12-13-22(33)34/h1-11,14H,12-13H2,(H,29,32)(H,33,34)
InChIKeyFVFVKUFTJSEALD-UHFFFAOYSA-N
XLogP6.02
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenoxyphenyl)propanamide
CID 100759603
[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
CID 137370438
N-(4-methoxyphenyl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266503
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-phenylacetamide
CID 50747785
3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
CID 87503260
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
N-[4-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103317
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 1291267
N-(4-fluorophenyl)-2-[3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 45032439
4-(2,4-difluorophenoxy)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butanamide
CID 166184406
2-[2-methoxy-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 46267171

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid (CID 59863069) is 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(-c2noc(-c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid?
The InChIKey is FVFVKUFTJSEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O5/c26-25(27,28)19-14-16(8-11-20(19)35-18-4-2-1-3-5-18)24-30-23(31-36-24)15-6-9-17(10-7-15)29-21(32)12-13-22(33)34/h1-11,14H,12-13H2,(H,29,32)(H,33,34).
What are the key properties of 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid?
4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid has a molecular weight of 497.43 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid is sourced from PubChem (CID 59863069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).