4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile

C22H22FN3O2 — CID 41388584

IUPAC4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-16(27)19-7-8-21(20(23)14-19)25-10-12-26(13-11-25)22(28)9-6-17-2-4-18(15-24)5-3-17/h2-5,7-8,14H,6,9-13H2,1H3
InChIKeyZTIBQJDTBGRVSN-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.18
Rot. Bonds5

About 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 41388584) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID41388584
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-16(27)19-7-8-21(20(23)14-19)25-10-12-26(13-11-25)22(28)9-6-17-2-4-18(15-24)5-3-17/h2-5,7-8,14H,6,9-13H2,1H3
InChIKeyZTIBQJDTBGRVSN-UHFFFAOYSA-N
XLogP3.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 32657301
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
CID 41162681
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
CID 26959832
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 24668590
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914016
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740858
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile (CID 41388584) is 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile is CC(=O)c1ccc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)c(F)c1.
What is the InChIKey of 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is ZTIBQJDTBGRVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-16(27)19-7-8-21(20(23)14-19)25-10-12-26(13-11-25)22(28)9-6-17-2-4-18(15-24)5-3-17/h2-5,7-8,14H,6,9-13H2,1H3.
What are the key properties of 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 379.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 41388584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).