4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid

C19H18FN3O3 — CID 166666832

IUPAC4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(N2CCN(Cc3ccc(C(=O)O)c(F)c3)CC2)c(O)c1
InChIInChI=1S/C19H18FN3O3/c20-16-9-14(1-3-15(16)19(25)26)12-22-5-7-23(8-6-22)17-4-2-13(11-21)10-18(17)24/h1-4,9-10,24H,5-8,12H2,(H,25,26)
InChIKeyKBXUICCRTHLKES-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.42
Rot. Bonds4

About 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid

4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 166666832) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID166666832
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(N2CCN(Cc3ccc(C(=O)O)c(F)c3)CC2)c(O)c1
InChIInChI=1S/C19H18FN3O3/c20-16-9-14(1-3-15(16)19(25)26)12-22-5-7-23(8-6-22)17-4-2-13(11-21)10-18(17)24/h1-4,9-10,24H,5-8,12H2,(H,25,26)
InChIKeyKBXUICCRTHLKES-UHFFFAOYSA-N
XLogP2.42
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 166666832) is 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid is N#Cc1ccc(N2CCN(Cc3ccc(C(=O)O)c(F)c3)CC2)c(O)c1.
What is the InChIKey of 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is KBXUICCRTHLKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-16-9-14(1-3-15(16)19(25)26)12-22-5-7-23(8-6-22)17-4-2-13(11-21)10-18(17)24/h1-4,9-10,24H,5-8,12H2,(H,25,26).
What are the key properties of 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 355.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 166666832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).