4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid

C14H12FN3O2 — CID 54517669

IUPAC4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid
SMILESN#Cc1ccc(CC(CC(=O)O)c2cnc[nH]2)cc1F
InChIInChI=1S/C14H12FN3O2/c15-12-4-9(1-2-10(12)6-16)3-11(5-14(19)20)13-7-17-8-18-13/h1-2,4,7-8,11H,3,5H2,(H,17,18)(H,19,20)
InChIKeyYNNPREAFLDFDEU-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.22
Rot. Bonds5

About 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid

4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid (PubChem CID 54517669) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid
PubChem CID54517669
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid
SMILESN#Cc1ccc(CC(CC(=O)O)c2cnc[nH]2)cc1F
InChIInChI=1S/C14H12FN3O2/c15-12-4-9(1-2-10(12)6-16)3-11(5-14(19)20)13-7-17-8-18-13/h1-2,4,7-8,11H,3,5H2,(H,17,18)(H,19,20)
InChIKeyYNNPREAFLDFDEU-UHFFFAOYSA-N
XLogP2.22
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid?
The IUPAC name of 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid (CID 54517669) is 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid?
The canonical SMILES for 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid is N#Cc1ccc(CC(CC(=O)O)c2cnc[nH]2)cc1F.
What is the InChIKey of 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid?
The InChIKey is YNNPREAFLDFDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-12-4-9(1-2-10(12)6-16)3-11(5-14(19)20)13-7-17-8-18-13/h1-2,4,7-8,11H,3,5H2,(H,17,18)(H,19,20).
What are the key properties of 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid?
4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid has a molecular weight of 273.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-fluorophenyl)-3-(1H-imidazol-5-yl)butanoic acid is sourced from PubChem (CID 54517669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).