4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid

C15H17FN2O3 — CID 176582674

IUPAC4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(F)c1
InChIInChI=1S/C15H17FN2O3/c16-12-9-11(15(20)21)3-4-13(12)17-5-7-18(8-6-17)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2,(H,20,21)
InChIKeyQKHIRJDADNNCOA-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.58
Rot. Bonds3

About 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid

4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid (PubChem CID 176582674) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
PubChem CID176582674
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(F)c1
InChIInChI=1S/C15H17FN2O3/c16-12-9-11(15(20)21)3-4-13(12)17-5-7-18(8-6-17)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2,(H,20,21)
InChIKeyQKHIRJDADNNCOA-UHFFFAOYSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-sulfonamide
CID 43056183
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
1-[4-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 17448030
1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
CID 155658944
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 166262357
4-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 55611581

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid (CID 176582674) is 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(F)c1.
What is the InChIKey of 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid?
The InChIKey is QKHIRJDADNNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-12-9-11(15(20)21)3-4-13(12)17-5-7-18(8-6-17)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2,(H,20,21).
What are the key properties of 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid?
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 176582674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).