Geometry & MOs

Info

ID:	80452
PubChem CID:	49834537
Reduced:	SN3O3C9H13 (1)
Stoich.:	AB3C3D9E13 (1)
Weight, g/mol:	652.137909
ΔH_f, kcal/mol:	-118.31
Dipole, Da:	4.49
IP(EA), eV:	-9.24(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[3-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H]([C@@H](S1)N2C=CC(=NC2=O)N)O)O

DOS

IR

Vibrations