Geometry & MOs

Info

ID:

120129

PubChem CID:

50715018

Reduced:

ClFO5N6C41H50 (1)

Stoich.:

ABC5D6E41F50 (1)

Weight, g/mol:

778.342103

ΔHf, kcal/mol:

-254.44

Dipole, Da:

8.45

IP(EA), eV:

 -8.92(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)NC2=CC(=CC=C2)F)NC(=O)C(C(C)C)NC(=O)C3CCN(CC3)C(C)C(=O)NC4=C(C=CC(=C4)C(=O)NC5CCCCC5)Cl

DOS

IR

Vibrations