Geometry & MOs

Info

ID:

100499

PubChem CID:

50061769

Reduced:

F3O5N6C42H45 (1)

Stoich.:

A3B5C6D42E45 (1)

Weight, g/mol:

766.365425

ΔHf, kcal/mol:

-298.55

Dipole, Da:

12.35

IP(EA), eV:

 -8.66(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[4-[(3-fluoro-4-methylphenyl)carbamoyl]anilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(4-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)C)NC(=O)C(C)N3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)F)F

DOS

IR

Vibrations