2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid

C22H23FN2O4 — CID 3049927

IUPAC2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid
SMILESO=C(CCCN1CCN(C(=O)c2ccccc2C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c23-17-9-7-16(8-10-17)20(26)6-3-11-24-12-14-25(15-13-24)21(27)18-4-1-2-5-19(18)22(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,28,29)
InChIKeyJWWWXGIMARZDKO-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.94
Rot. Bonds7

About 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid

2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 3049927) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid
PubChem CID3049927
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid
SMILESO=C(CCCN1CCN(C(=O)c2ccccc2C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c23-17-9-7-16(8-10-17)20(26)6-3-11-24-12-14-25(15-13-24)21(27)18-4-1-2-5-19(18)22(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,28,29)
InChIKeyJWWWXGIMARZDKO-UHFFFAOYSA-N
XLogP2.94
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid (CID 3049927) is 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid is O=C(CCCN1CCN(C(=O)c2ccccc2C(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is JWWWXGIMARZDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-17-9-7-16(8-10-17)20(26)6-3-11-24-12-14-25(15-13-24)21(27)18-4-1-2-5-19(18)22(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,28,29).
What are the key properties of 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid?
2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 3049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).