2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide

C20H27F2N3O3 — CID 24791598

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
SMILESCN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H27F2N3O3/c1-24(12-14-4-8-28-9-5-14)19(26)11-18-20(27)23-6-7-25(18)13-15-2-3-16(21)17(22)10-15/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,27)
InChIKeyXZPWNFGOOLCKQG-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.54
Rot. Bonds6

About 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide (PubChem CID 24791598) has the molecular formula C20H27F2N3O3 and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
PubChem CID24791598
Molecular FormulaC20H27F2N3O3
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
SMILESCN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H27F2N3O3/c1-24(12-14-4-8-28-9-5-14)19(26)11-18-20(27)23-6-7-25(18)13-15-2-3-16(21)17(22)10-15/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,27)
InChIKeyXZPWNFGOOLCKQG-UHFFFAOYSA-N
XLogP1.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorobenzyl)-3-oxopiperazin-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 16190619
N-cyclobutyl-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24817458
9-Benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 10159217
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 16188541
N-[2-(2-fluorophenyl)ethyl]-2-(1-methyl-3-oxo-2-piperazinyl)acetamide
CID 16188681
2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 16188977
2-[1-(4-chloro-3-fluorobenzyl)-3-oxopiperazin-2-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 16190881
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16192263
N-cycloheptyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24790578
N-[2-(2-fluorophenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide
CID 24791545
N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 24791971
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 24792980

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide (CID 24791598) is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide is CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is XZPWNFGOOLCKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O3/c1-24(12-14-4-8-28-9-5-14)19(26)11-18-20(27)23-6-7-25(18)13-15-2-3-16(21)17(22)10-15/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,27).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide?
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 395.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 24791598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).