4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one

C16H23ClF4N4O2 — CID 149138839

IUPAC4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(CC3CC(F)CCC3C(F)(F)F)C(=O)C2)C1Cl
InChIInChI=1S/C16H23ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-5-10(18)1-2-11(9)16(19,20)21/h9-12,14,22H,1-8H2,(H,23,27)
InChIKeyPOYFZWWNKMICKF-UHFFFAOYSA-N
MW414.83 g/mol
LogP1.06
Rot. Bonds3

About 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one

4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one (PubChem CID 149138839) has the molecular formula C16H23ClF4N4O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
PubChem CID149138839
Molecular FormulaC16H23ClF4N4O2
Molecular Weight414.83 g/mol
Exact Mass414.14
IUPAC Name4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(CC3CC(F)CCC3C(F)(F)F)C(=O)C2)C1Cl
InChIInChI=1S/C16H23ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-5-10(18)1-2-11(9)16(19,20)21/h9-12,14,22H,1-8H2,(H,23,27)
InChIKeyPOYFZWWNKMICKF-UHFFFAOYSA-N
XLogP1.06
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 51.06
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-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one?
The IUPAC name of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one (CID 149138839) is 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one?
The canonical SMILES for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one is O=C1NNCC(N2CCN(CC3CC(F)CCC3C(F)(F)F)C(=O)C2)C1Cl.
What is the InChIKey of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one?
The InChIKey is POYFZWWNKMICKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-5-10(18)1-2-11(9)16(19,20)21/h9-12,14,22H,1-8H2,(H,23,27).
What are the key properties of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one?
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one has a molecular weight of 414.83 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one is sourced from PubChem (CID 149138839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).