Geometry & MOs

Info

ID:

98536

PubChem CID:

50044850

Reduced:

F3O5N6C42H45 (1)

Stoich.:

A3B5C6D42E45 (1)

Weight, g/mol:

766.365425

ΔHf, kcal/mol:

-294.88

Dipole, Da:

11.62

IP(EA), eV:

 -8.79(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=C(C=CC(=C4)C(=O)NC5=CC=CC=C5F)C

DOS

IR

Vibrations