Geometry & MOs

Info

ID:

162969

PubChem CID:

57581079

Reduced:

NO5F7C28H28 (1)

Stoich.:

AB5C7D28E28 (1)

Weight, g/mol:

582.231712

ΔHf, kcal/mol:

-556.39

Dipole, Da:

3.5

IP(EA), eV:

 -9.68(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-1-methyl-2,6-dihydropyridin-3-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)[C@H]2[C@@H]3CN(C[C@H]3CO[C@@H]2O[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)COC(=O)C

DOS

IR

Vibrations