Geometry & MOs

Info

ID:

98538

PubChem CID:

50044887

Reduced:

F3O5N6C42H45 (1)

Stoich.:

A3B5C6D42E45 (1)

Weight, g/mol:

678.273274

ΔHf, kcal/mol:

-295.8

Dipole, Da:

10.86

IP(EA), eV:

 -8.93(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-carbamoyl-4-chloroanilino)-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=CC(=C2)F)C)NC(=O)CN3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=CC=CC(=C4C)C(=O)NC5=CC(=C(C=C5)F)F

DOS

IR

Vibrations