Geometry & MOs

Info

ID:

101226

PubChem CID:

50064485

Reduced:

F3N6O6C41H41 (1)

Stoich.:

A3B6C6D41E41 (1)

Weight, g/mol:

758.283981

ΔHf, kcal/mol:

-308.28

Dipole, Da:

11.69

IP(EA), eV:

 -8.67(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[2-[5-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carbonyl]-N-[2-fluoro-5-[(2-fluorobenzoyl)amino]phenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)CN3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=C(C=CC(=C5)NC(=O)C6=CC=C(C=C6)OC)F

DOS

IR

Vibrations