Geometry & MOs

Info

ID:

109839

PubChem CID:

50299280

Reduced:

F2O5N6C39H40 (1)

Stoich.:

A2B5C6D39E40 (1)

Weight, g/mol:

689.239195

ΔHf, kcal/mol:

-237.08

Dipole, Da:

11.89

IP(EA), eV:

 -9.07(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-1-oxobutan-2-yl]-1-[2-[4-[(3-fluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)NC2=CC(=CC=C2)F)NC(=O)CN3CCC(CC3)C(=O)NCCC(=O)NC4=CC=CC(=C4C)C(=O)NC5=CC(=CC=C5)F

DOS

IR

Vibrations