Geometry & MOs

Info

ID:

162971

PubChem CID:

57581090

Reduced:

N2O3F7H29C30 (1)

Stoich.:

A2B3C7D29E30 (1)

Weight, g/mol:

569.191324

ΔHf, kcal/mol:

-434.37

Dipole, Da:

4.65

IP(EA), eV:

 -8.37(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

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)C5=CN=C(C=C5)OC

DOS

IR

Vibrations