Geometry & MOs

Info

ID:	186883
PubChem CID:	77501107
Reduced:	OF3N5C32H36 (1)
Stoich.:	AB3C5D32E36 (1)
Weight, g/mol:	563.287195
ΔH_f, kcal/mol:	-116.78
Dipole, Da:	2.78
IP(EA), eV:	-8.21(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-cyano-2-phenylethyl)-3-methyl-4-[[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]butanamide

Drug info:

PubChemData

Smile

CC(C)CN(C(C1=CC=C(C=C1)C2=CC=C(C=C2)N3CCNCC3)C(F)(F)F)C(=O)NC(CC4=CC=CC=C4)C#N

DOS

IR

Vibrations