1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid

C19H17FN2O5 — CID 10384642

IUPAC1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid
SMILESO=C(O)C1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1C(=O)O
InChIInChI=1S/C19H17FN2O5/c20-14-7-5-12(6-8-14)11-1-3-13(4-2-11)17(23)22-10-9-21-15(18(24)25)16(22)19(26)27/h1-8,15-16,21H,9-10H2,(H,24,25)(H,26,27)
InChIKeyFEKWQQSAYWVIBW-UHFFFAOYSA-N
MW372.35 g/mol
LogP1.44
Rot. Bonds4

About 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid

1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid (PubChem CID 10384642) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid
PubChem CID10384642
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid
SMILESO=C(O)C1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1C(=O)O
InChIInChI=1S/C19H17FN2O5/c20-14-7-5-12(6-8-14)11-1-3-13(4-2-11)17(23)22-10-9-21-15(18(24)25)16(22)19(26)27/h1-8,15-16,21H,9-10H2,(H,24,25)(H,26,27)
InChIKeyFEKWQQSAYWVIBW-UHFFFAOYSA-N
XLogP1.44
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
CID 11351608
1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid
CID 162306944
1-(4-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid
CID 84607513
(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde
CID 174856714
1-(3,3-diphenylpropanoyl)piperazine-2,3-dicarboxylic acid
CID 11773472
[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-(4-phenylphenyl)methanone
CID 7482279
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
4-(4-bromobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428493
(3R)-3-methyl-4-(4-phenylbenzoyl)piperazin-2-one
CID 25283888
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2S)-1-(4-fluorobenzoyl)-N-methylpiperazine-2-carboxamide
CID 124513939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid?
The IUPAC name of 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid (CID 10384642) is 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid.
What is the SMILES notation for 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid?
The canonical SMILES for 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid is O=C(O)C1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1C(=O)O.
What is the InChIKey of 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid?
The InChIKey is FEKWQQSAYWVIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5/c20-14-7-5-12(6-8-14)11-1-3-13(4-2-11)17(23)22-10-9-21-15(18(24)25)16(22)19(26)27/h1-8,15-16,21H,9-10H2,(H,24,25)(H,26,27).
What are the key properties of 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid?
1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid has a molecular weight of 372.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid is sourced from PubChem (CID 10384642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).