3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid

C18H25FN2O3 — CID 138038194

IUPAC3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
SMILESCC(CC(=O)N1CCN(C(C)CC(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3/c1-13(15-3-5-16(19)6-4-15)11-17(22)21-9-7-20(8-10-21)14(2)12-18(23)24/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)
InChIKeyFWAXFINITCTKES-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.33
Rot. Bonds6

About 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid

3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid (PubChem CID 138038194) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
PubChem CID138038194
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
SMILESCC(CC(=O)N1CCN(C(C)CC(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3/c1-13(15-3-5-16(19)6-4-15)11-17(22)21-9-7-20(8-10-21)14(2)12-18(23)24/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)
InChIKeyFWAXFINITCTKES-UHFFFAOYSA-N
XLogP2.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]-2-oxoacetamide
CID 55923503
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 110421382
3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
CID 55940839
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55919453
3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206
3-(4-fluorophenyl)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 55961139
N-cyclohexyl-4-[3-(4-fluorophenyl)butanoyl]piperazine-1-carboxamide
CID 110352147

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid (CID 138038194) is 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid is CC(CC(=O)N1CCN(C(C)CC(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid?
The InChIKey is FWAXFINITCTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-13(15-3-5-16(19)6-4-15)11-17(22)21-9-7-20(8-10-21)14(2)12-18(23)24/h3-6,13-14H,7-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid?
3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 138038194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).