1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone

C22H30F2N4O2 — CID 57442687

IUPAC1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCN(CC(=O)N2CCN(C3CCC3)CC2)CC1
InChIInChI=1S/C22H30F2N4O2/c23-18-5-4-17(20(24)15-18)14-21(29)27-8-6-25(7-9-27)16-22(30)28-12-10-26(11-13-28)19-2-1-3-19/h4-5,15,19H,1-3,6-14,16H2
InChIKeySHYUYICHLVPQID-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.35
Rot. Bonds5

About 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone

1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone (PubChem CID 57442687) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
PubChem CID57442687
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCN(CC(=O)N2CCN(C3CCC3)CC2)CC1
InChIInChI=1S/C22H30F2N4O2/c23-18-5-4-17(20(24)15-18)14-21(29)27-8-6-25(7-9-27)16-22(30)28-12-10-26(11-13-28)19-2-1-3-19/h4-5,15,19H,1-3,6-14,16H2
InChIKeySHYUYICHLVPQID-UHFFFAOYSA-N
XLogP1.35
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone (CID 57442687) is 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)cc1F)N1CCN(CC(=O)N2CCN(C3CCC3)CC2)CC1.
What is the InChIKey of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone?
The InChIKey is SHYUYICHLVPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c23-18-5-4-17(20(24)15-18)14-21(29)27-8-6-25(7-9-27)16-22(30)28-12-10-26(11-13-28)19-2-1-3-19/h4-5,15,19H,1-3,6-14,16H2.
What are the key properties of 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone?
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone has a molecular weight of 420.50 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 57442687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).