Geometry & MOs

Info

ID:	157444
PubChem CID:	56424193
Reduced:	BrSO2N5C17H18 (1)
Stoich.:	ABC2D5E17F18 (1)
Weight, g/mol:	425.192626
ΔH_f, kcal/mol:	-6.85
Dipole, Da:	1.06
IP(EA), eV:	-9.18(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]piperidin-3-yl]propanamide

Drug info:

PubChemData

Smile

CCC1C2=C(CCN1C(=O)CN3C=NC4=C(C3=O)C(=NN4C)Br)SC=C2

DOS

IR

Vibrations