Geometry & MOs

Info

ID:	195551
PubChem CID:	78699596
Reduced:	F3N3O3C21H29 (1)
Stoich.:	A3B3C3D21E29 (1)
Weight, g/mol:	427.208276
ΔH_f, kcal/mol:	-275.23
Dipole, Da:	8.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769533
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[2-oxo-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCC3

DOS

IR

Vibrations