4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one

C16H26BrF3N4O — CID 168818629

IUPAC4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCN(CC3CCCC(C(F)(F)F)C3)CC2)C1Br
InChIInChI=1S/C16H26BrF3N4O/c17-14-13(9-21-22-15(14)25)24-6-4-23(5-7-24)10-11-2-1-3-12(8-11)16(18,19)20/h11-14,21H,1-10H2,(H,22,25)
InChIKeyVKSDQSSTJZOAGO-UHFFFAOYSA-N
MW427.31 g/mol
LogP1.74
Rot. Bonds3

About 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one

4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one (PubChem CID 168818629) has the molecular formula C16H26BrF3N4O and a molecular weight of 427.31 g/mol. Its IUPAC name is 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one
PubChem CID168818629
Molecular FormulaC16H26BrF3N4O
Molecular Weight427.31 g/mol
Exact Mass426.12
IUPAC Name4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCN(CC3CCCC(C(F)(F)F)C3)CC2)C1Br
InChIInChI=1S/C16H26BrF3N4O/c17-14-13(9-21-22-15(14)25)24-6-4-23(5-7-24)10-11-2-1-3-12(8-11)16(18,19)20/h11-14,21H,1-10H2,(H,22,25)
InChIKeyVKSDQSSTJZOAGO-UHFFFAOYSA-N
XLogP1.74
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one (CID 168818629) is 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one is O=C1NNCC(N2CCN(CC3CCCC(C(F)(F)F)C3)CC2)C1Br.
What is the InChIKey of 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one?
The InChIKey is VKSDQSSTJZOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrF3N4O/c17-14-13(9-21-22-15(14)25)24-6-4-23(5-7-24)10-11-2-1-3-12(8-11)16(18,19)20/h11-14,21H,1-10H2,(H,22,25).
What are the key properties of 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one?
4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 427.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).