Geometry & MOs

Info

ID:

100725

PubChem CID:

50063808

Reduced:

ClF2O5N6C35H39 (1)

Stoich.:

AB2C5D6E35F39 (1)

Weight, g/mol:

728.349775

ΔHf, kcal/mol:

-274.73

Dipole, Da:

6.71

IP(EA), eV:

 -8.53(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-1-[1-[2-[5-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)CN3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=C(C=CC(=C4)NC(=O)C)Cl

DOS

IR

Vibrations