Geometry & MOs

Info

ID:

80219

PubChem CID:

49833626

Reduced:

ClS2F3O3N5C26H27 (1)

Stoich.:

AB2C3D3E5F26G27 (1)

Weight, g/mol:

716.19595

ΔHf, kcal/mol:

-207.37

Dipole, Da:

3.5

IP(EA), eV:

 -8.7(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1CCCN1C2=NC(=CC(=N2)C3=CC=C(C=C3)C(F)(F)F)CNC(=O)[C@@H]4CCCN4S(=O)(=O)C5=CC=C(S5)Cl

DOS

IR

Vibrations