Geometry & MOs

Info

ID:

110557

PubChem CID:

50330213

Reduced:

ClFO5N6C42H46 (1)

Stoich.:

ABC5D6E42F46 (1)

Weight, g/mol:

698.359197

ΔHf, kcal/mol:

-208.61

Dipole, Da:

2.54

IP(EA), eV:

 -8.84(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(butan-2-ylcarbamoyl)phenyl]-1-[1-[1-[4-[(2-fluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C(C(C)C)NC(=O)C2CCN(CC2)C(C)C(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=CC=C4F)C)NC(=O)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations