4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

C27H24FN3O3 — CID 32657301

IUPAC4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
SMILESCC(=O)c1ccc(N2CCN(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(F)c1
InChIInChI=1S/C27H24FN3O3/c1-19(32)23-8-11-26(25(28)16-23)30-12-14-31(15-13-30)27(33)18-34-24-9-6-22(7-10-24)21-4-2-20(17-29)3-5-21/h2-11,16H,12-15,18H2,1H3
InChIKeyZBJNJKCQMGBHLM-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.29
Rot. Bonds6

About 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile (PubChem CID 32657301) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
PubChem CID32657301
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
SMILESCC(=O)c1ccc(N2CCN(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(F)c1
InChIInChI=1S/C27H24FN3O3/c1-19(32)23-8-11-26(25(28)16-23)30-12-14-31(15-13-30)27(33)18-34-24-9-6-22(7-10-24)21-4-2-20(17-29)3-5-21/h2-11,16H,12-15,18H2,1H3
InChIKeyZBJNJKCQMGBHLM-UHFFFAOYSA-N
XLogP4.29
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 55467929
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 166435624
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46669043
2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 133322435
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
CID 46666000
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26959594

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile (CID 32657301) is 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile is CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
The InChIKey is ZBJNJKCQMGBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-19(32)23-8-11-26(25(28)16-23)30-12-14-31(15-13-30)27(33)18-34-24-9-6-22(7-10-24)21-4-2-20(17-29)3-5-21/h2-11,16H,12-15,18H2,1H3.
What are the key properties of 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile has a molecular weight of 457.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile is sourced from PubChem (CID 32657301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).