Geometry & MOs

Info

ID:

100054

PubChem CID:

50057946

Reduced:

ClF2O5N6C42H43 (1)

Stoich.:

AB2C5D6E42F43 (1)

Weight, g/mol:

784.295152

ΔHf, kcal/mol:

-236.83

Dipole, Da:

15.04

IP(EA), eV:

 -8.87(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-chloro-5-[(4-methylbenzoyl)amino]phenyl]-1-[1-[1-[5-[(2,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations