[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C26H31FN2O5 — CID 46669043

IUPAC[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C(C)C)c(C)c3)CC2)c(F)c1
InChIInChI=1S/C26H31FN2O5/c1-17(2)22-7-6-21(13-18(22)3)33-16-26(32)34-15-25(31)29-11-9-28(10-12-29)24-8-5-20(19(4)30)14-23(24)27/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChIKeyZROALBDHRPKTGY-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.73
Rot. Bonds8

About [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 46669043) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID46669043
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C(C)C)c(C)c3)CC2)c(F)c1
InChIInChI=1S/C26H31FN2O5/c1-17(2)22-7-6-21(13-18(22)3)33-16-26(32)34-15-25(31)29-11-9-28(10-12-29)24-8-5-20(19(4)30)14-23(24)27/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChIKeyZROALBDHRPKTGY-UHFFFAOYSA-N
XLogP3.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46607186
[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] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
CID 41162681
4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 32657301
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 9483758
[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-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 46672376
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 166435624
2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 46669043) is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is CC(=O)c1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C(C)C)c(C)c3)CC2)c(F)c1.
What is the InChIKey of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is ZROALBDHRPKTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-17(2)22-7-6-21(13-18(22)3)33-16-26(32)34-15-25(31)29-11-9-28(10-12-29)24-8-5-20(19(4)30)14-23(24)27/h5-8,13-14,17H,9-12,15-16H2,1-4H3.
What are the key properties of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 470.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 46669043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).