Geometry & MOs

Info

ID:

80277

PubChem CID:

49833812

Reduced:

Cl2N2O4H30C31 (1)

Stoich.:

A2B2C4D30E31 (1)

Weight, g/mol:

766.217222

ΔHf, kcal/mol:

-125.7

Dipole, Da:

4.66

IP(EA), eV:

 -8.81(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(OC[C@@H](O1)CCC2=CC=C(C=C2)C3C4=C(CCN3C(=O)OC5=CC=C(C=C5)Cl)C6=C(N4)C=CC(=C6)Cl)C

DOS

IR

Vibrations