Geometry & MOs

Info

ID:

310037

PubChem CID:

126573031

Reduced:

ClFN3O3C36H45 (1)

Stoich.:

ABC3D3E36F45 (1)

Weight, g/mol:

653.344041

ΔHf, kcal/mol:

-165.71

Dipole, Da:

6.1

IP(EA), eV:

 -8.55(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-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)F)Cl)C=C3

DOS

IR

Vibrations