Geometry & MOs

Info

ID:

80454

PubChem CID:

49834543

Reduced:

SO3N4F7H23C30 (1)

Stoich.:

AB3C4D7E23F30 (1)

Weight, g/mol:

585.145773

ΔHf, kcal/mol:

-374.71

Dipole, Da:

8.91

IP(EA), eV:

 -9.65(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)F)C(=O)NCC3=CC(=NC(=N3)C4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)C(F)(F)F

DOS

IR

Vibrations