4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid

C21H21FN2O4 — CID 119184995

IUPAC4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H21FN2O4/c22-18-3-1-2-17(14-18)20(26)24-12-10-23(11-13-24)19(25)9-6-15-4-7-16(8-5-15)21(27)28/h1-5,7-8,14H,6,9-13H2,(H,27,28)
InChIKeyFGVHSXIMNWICCT-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.44
Rot. Bonds5

About 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 119184995) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID119184995
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H21FN2O4/c22-18-3-1-2-17(14-18)20(26)24-12-10-23(11-13-24)19(25)9-6-15-4-7-16(8-5-15)21(27)28/h1-5,7-8,14H,6,9-13H2,(H,27,28)
InChIKeyFGVHSXIMNWICCT-UHFFFAOYSA-N
XLogP2.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55556424
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-[(2S)-oxetan-2-yl]propan-1-one
CID 164631101

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid (CID 119184995) is 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is FGVHSXIMNWICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-18-3-1-2-17(14-18)20(26)24-12-10-23(11-13-24)19(25)9-6-15-4-7-16(8-5-15)21(27)28/h1-5,7-8,14H,6,9-13H2,(H,27,28).
What are the key properties of 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).