Geometry & MOs

Info

ID:

100536

PubChem CID:

50062224

Reduced:

F2O5N6C42H44 (1)

Stoich.:

A2B5C6D42E44 (1)

Weight, g/mol:

742.309053

ΔHf, kcal/mol:

-240.4

Dipole, Da:

13.95

IP(EA), eV:

 -8.69(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]-N-[1-[3-[(4-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(=O)NC2=CC(=C(C=C2)F)NC(=O)C3CCCN3C(=O)C4CCN(CC4)CC(=O)NC5=C(C=CC(=C5)C(=O)NC6=C(C=CC(=C6)F)C)C

DOS

IR

Vibrations