Geometry & MOs

Info

ID:	169729
PubChem CID:	75141956
Reduced:	FO3N5H22C29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	558.293009
ΔH_f, kcal/mol:	-15.51
Dipole, Da:	8.71
IP(EA), eV:	-9.1(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=O)C(=C(N2)CC3=CC=C(C=C3)F)C=C4C(=O)N(C(=O)N4)CC5=CC=C(C=C5)C#N

DOS

IR

Vibrations