2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C16H28ClF3N4O2 — CID 120811988

IUPAC2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCCCCCC1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H27F3N4O2.ClH/c17-16(18,19)13(22-9-6-20-7-10-22)11-21-14(24)12-23-8-4-2-1-3-5-15(23)25;/h13,20H,1-12H2,(H,21,24);1H
InChIKeyXEYNGMNBLPXZFG-UHFFFAOYSA-N
MW400.87 g/mol
LogP1.15
Rot. Bonds5

About 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120811988) has the molecular formula C16H28ClF3N4O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120811988
Molecular FormulaC16H28ClF3N4O2
Molecular Weight400.87 g/mol
Exact Mass400.19
IUPAC Name2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCCCCCC1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H27F3N4O2.ClH/c17-16(18,19)13(22-9-6-20-7-10-22)11-21-14(24)12-23-8-4-2-1-3-5-15(23)25;/h13,20H,1-12H2,(H,21,24);1H
InChIKeyXEYNGMNBLPXZFG-UHFFFAOYSA-N
XLogP1.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811989
2-(2-oxo-1,3-thiazolidin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812587
2-(2-oxopyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726264
2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813092
2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811087
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 120813668
2-(4-acetylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812420
2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810714
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811155
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclobutanecarboxamide;hydrochloride
CID 120813116
2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811531
3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813821

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120811988) is 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(CN1CCCCCCC1=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is XEYNGMNBLPXZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2.ClH/c17-16(18,19)13(22-9-6-20-7-10-22)11-21-14(24)12-23-8-4-2-1-3-5-15(23)25;/h13,20H,1-12H2,(H,21,24);1H.
What are the key properties of 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 400.87 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120811988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).