Geometry & MOs

Info

ID:

108888

PubChem CID:

50263399

Reduced:

ClF2O5N6C39H39 (1)

Stoich.:

AB2C5D6E39F39 (1)

Weight, g/mol:

686.359197

ΔHf, kcal/mol:

-235.89

Dipole, Da:

17.18

IP(EA), eV:

 -9.01(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[2-(dimethylcarbamoyl)-6-methylanilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[4-[(4-fluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)NC(=O)CNC(=O)C3CCN(CC3)C(C)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=CC(=C(C=C5)F)F)C)Cl

DOS

IR

Vibrations