2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride

C13H27Cl2F3N4O — CID 120812706

IUPAC2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride
SMILESCC(C)N(C)CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.Cl
InChIInChI=1S/C13H25F3N4O.2ClH/c1-10(2)19(3)9-12(21)18-8-11(13(14,15)16)20-6-4-17-5-7-20;;/h10-11,17H,4-9H2,1-3H3,(H,18,21);2*1H
InChIKeyRIQBVLHFSLFBLY-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.12
Rot. Bonds6

About 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride

2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride (PubChem CID 120812706) has the molecular formula C13H27Cl2F3N4O and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride
PubChem CID120812706
Molecular FormulaC13H27Cl2F3N4O
Molecular Weight383.29 g/mol
Exact Mass382.15
IUPAC Name2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride
SMILESCC(C)N(C)CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.Cl
InChIInChI=1S/C13H25F3N4O.2ClH/c1-10(2)19(3)9-12(21)18-8-11(13(14,15)16)20-6-4-17-5-7-20;;/h10-11,17H,4-9H2,1-3H3,(H,18,21);2*1H
InChIKeyRIQBVLHFSLFBLY-UHFFFAOYSA-N
XLogP1.12
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812954
2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810714
3,3-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pentanamide
CID 120813243
3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813821
2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813092
2-(4-methylcyclohexyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812952
2,2,3,3-tetramethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclopropane-1-carboxamide;hydrochloride
CID 120812498
2-(4-acetylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812420
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
1-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclopropane-1-carboxamide;hydrochloride
CID 120812812
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propane-1-sulfonamide;hydrochloride
CID 120778775
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclobutanecarboxamide;hydrochloride
CID 120813116

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The IUPAC name of 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride (CID 120812706) is 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride is CC(C)N(C)CC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.Cl.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The InChIKey is RIQBVLHFSLFBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.2ClH/c1-10(2)19(3)9-12(21)18-8-11(13(14,15)16)20-6-4-17-5-7-20;;/h10-11,17H,4-9H2,1-3H3,(H,18,21);2*1H.
What are the key properties of 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride?
2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride has a molecular weight of 383.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;dihydrochloride is sourced from PubChem (CID 120812706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).