4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one

C16H24ClF3N4O3 — CID 168818909

IUPAC4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one
SMILESO=C1NNCC(Cl)C1N1CCN(CC2CCCC(OC(F)(F)F)C2)C(=O)C1
InChIInChI=1S/C16H24ClF3N4O3/c17-12-7-21-22-15(26)14(12)24-5-4-23(13(25)9-24)8-10-2-1-3-11(6-10)27-16(18,19)20/h10-12,14,21H,1-9H2,(H,22,26)
InChIKeyQWVSPASGWQDQKU-UHFFFAOYSA-N
MW412.84 g/mol
LogP0.84
Rot. Bonds4

About 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one

4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one (PubChem CID 168818909) has the molecular formula C16H24ClF3N4O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one
PubChem CID168818909
Molecular FormulaC16H24ClF3N4O3
Molecular Weight412.84 g/mol
Exact Mass412.15
IUPAC Name4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one
SMILESO=C1NNCC(Cl)C1N1CCN(CC2CCCC(OC(F)(F)F)C2)C(=O)C1
InChIInChI=1S/C16H24ClF3N4O3/c17-12-7-21-22-15(26)14(12)24-5-4-23(13(25)9-24)8-10-2-1-3-11(6-10)27-16(18,19)20/h10-12,14,21H,1-9H2,(H,22,26)
InChIKeyQWVSPASGWQDQKU-UHFFFAOYSA-N
XLogP0.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one?
The IUPAC name of 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one (CID 168818909) is 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one?
The canonical SMILES for 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one is O=C1NNCC(Cl)C1N1CCN(CC2CCCC(OC(F)(F)F)C2)C(=O)C1.
What is the InChIKey of 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one?
The InChIKey is QWVSPASGWQDQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClF3N4O3/c17-12-7-21-22-15(26)14(12)24-5-4-23(13(25)9-24)8-10-2-1-3-11(6-10)27-16(18,19)20/h10-12,14,21H,1-9H2,(H,22,26).
What are the key properties of 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one?
4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one has a molecular weight of 412.84 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-oxodiazinan-4-yl)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]piperazin-2-one is sourced from PubChem (CID 168818909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).