Geometry & MOs

Info

ID:

310038

PubChem CID:

126573084

Reduced:

F3N3O4C37H46 (1)

Stoich.:

A3B3C4D37E46 (1)

Weight, g/mol:

667.359692

ΔHf, kcal/mol:

-313.61

Dipole, Da:

7.54

IP(EA), eV:

 -8.55(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)CC5=CC=C(C=C5)OC(F)(F)F)C=C3

DOS

IR

Vibrations