Geometry & MOs

Info

ID:

100158

PubChem CID:

50058839

Reduced:

ClF2O5N6C39H39 (1)

Stoich.:

AB2C5D6E39F39 (1)

Weight, g/mol:

744.381075

ΔHf, kcal/mol:

-247.31

Dipole, Da:

8.72

IP(EA), eV:

 -8.62(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[4-(cyclohexylcarbamoyl)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-1-[2-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC=C2F)F)NC(=O)CN3CCC(CC3)C(=O)NCCC(=O)NC4=CC(=C(C=C4)NC(=O)C5=CC=CC=C5C)Cl

DOS

IR

Vibrations