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

C16H17ClF4N4O2 — CID 138483703

IUPAC4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(Cc3cc(F)ccc3C(F)(F)F)C(=O)C2)C1Cl
InChIInChI=1S/C16H17ClF4N4O2/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/h1-2,5,12,14,22H,3-4,6-8H2,(H,23,27)
InChIKeyPHYFVPFWDBUMJP-UHFFFAOYSA-N
MW408.78 g/mol
LogP1.10
Rot. Bonds3

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

4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 138483703) has the molecular formula C16H17ClF4N4O2 and a molecular weight of 408.78 g/mol. Its IUPAC name is 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID138483703
Molecular FormulaC16H17ClF4N4O2
Molecular Weight408.78 g/mol
Exact Mass408.10
IUPAC Name4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1NNCC(N2CCN(Cc3cc(F)ccc3C(F)(F)F)C(=O)C2)C1Cl
InChIInChI=1S/C16H17ClF4N4O2/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/h1-2,5,12,14,22H,3-4,6-8H2,(H,23,27)
InChIKeyPHYFVPFWDBUMJP-UHFFFAOYSA-N
XLogP1.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 138483703) is 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]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)phenyl]methyl]piperazin-2-one?
The InChIKey is PHYFVPFWDBUMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4N4O2/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/h1-2,5,12,14,22H,3-4,6-8H2,(H,23,27).
What are the key properties of 4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 408.78 g/mol, XLogP of 1.10, 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)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 138483703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).