Geometry & MOs

Info

ID:

329450

PubChem CID:

126736867

Reduced:

FN5O6C37H46 (1)

Stoich.:

AB5C6D37E46 (1)

Weight, g/mol:

672.295313

ΔHf, kcal/mol:

-224.13

Dipole, Da:

8.47

IP(EA), eV:

 -8.97(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CC1=NC=CC(=N1)N2C[C@H]([C@@](C2)(C(=O)N3C[C@@H](C[C@H]3COC)C4=C(C=C(C=C4)F)N5CCC(CC5)C(=O)OC)OC)C6=CC=C(C=C6)OC

DOS

IR

Vibrations