Geometry & MOs

Info

ID:

98179

PubChem CID:

50040503

Reduced:

ClF2O5N6C41H47 (1)

Stoich.:

AB2C5D6E41F47 (1)

Weight, g/mol:

750.310803

ΔHf, kcal/mol:

-272.34

Dipole, Da:

9.29

IP(EA), eV:

 -8.82(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(butan-2-ylcarbamoyl)-4-chlorophenyl]-1-[1-[1-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC=C2F)F)NC(=O)C(C)N3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=C(C=C(C=C5)Cl)C(=O)NC6CCCCC6

DOS

IR

Vibrations