Geometry & MOs

Info

ID:	76471
PubChem CID:	48424965
Reduced:	F3O3N5C18H28 (1)
Stoich.:	A3B3C5D18E28 (1)
Weight, g/mol:	413.195997
ΔH_f, kcal/mol:	-253.98
Dipole, Da:	5.08
IP(EA), eV:	-8.77(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-methylsulfanyl-1-oxo-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-2-yl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)N(C)CC(=O)N1CCN(CC1)CCCOCC(F)(F)F)N2C=CC=N2

DOS

IR

Vibrations