Geometry & MOs

Info

ID:	142394
PubChem CID:	53029034
Reduced:	ClN3O3H20C24 (1)
Stoich.:	AB3C3D20E24 (1)
Weight, g/mol:	492.178453
ΔH_f, kcal/mol:	-43.09
Dipole, Da:	6.55
IP(EA), eV:	-8.87(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations