Geometry & MOs

Info

ID:

162082

PubChem CID:

57393555

Reduced:

ClF3N4O6C36H40 (1)

Stoich.:

AB3C4D6E36F40 (1)

Weight, g/mol:

710.209452

ΔHf, kcal/mol:

-328.54

Dipole, Da:

3.37

IP(EA), eV:

 -8.9(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)N3[C@H](CNCC3=O)C(=O)N(CC4=C(C=CC(=C4)CNC(=O)CC(F)(F)F)Cl)C5CC5

DOS

IR

Vibrations