4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid

C21H21FN2O4 — CID 1259261

IUPAC4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H21FN2O4/c22-17-5-1-15(2-6-17)21(28)16-3-7-18(8-4-16)23-11-13-24(14-12-23)19(25)9-10-20(26)27/h1-8H,9-14H2,(H,26,27)
InChIKeyIQXAVFVMIUTGOU-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.57
Rot. Bonds6

About 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 1259261) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID1259261
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H21FN2O4/c22-17-5-1-15(2-6-17)21(28)16-3-7-18(8-4-16)23-11-13-24(14-12-23)19(25)9-10-20(26)27/h1-8H,9-14H2,(H,26,27)
InChIKeyIQXAVFVMIUTGOU-UHFFFAOYSA-N
XLogP2.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid (CID 1259261) is 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is IQXAVFVMIUTGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-17-5-1-15(2-6-17)21(28)16-3-7-18(8-4-16)23-11-13-24(14-12-23)19(25)9-10-20(26)27/h1-8H,9-14H2,(H,26,27).
What are the key properties of 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1259261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).