Geometry & MOs

Info

ID:

96063

PubChem CID:

50018689

Reduced:

F3O5N6C43H47 (1)

Stoich.:

A3B5C6D43E47 (1)

Weight, g/mol:

780.381075

ΔHf, kcal/mol:

-294.18

Dipole, Da:

13.09

IP(EA), eV:

 -8.97(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[2-[(3-fluoro-4-methylphenyl)carbamoyl]-6-methylanilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(4-fluorophenyl)methylcarbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)C(C(C)C)NC(=O)C3CCN(CC3)C(C)C(=O)NC4=C(C=CC(=C4)C(=O)NCC5=CC=C(C=C5)F)C

DOS

IR

Vibrations