Geometry & MOs

Info

ID:

329455

PubChem CID:

126736913

Reduced:

ClF2N2O3C19H25 (2)

Stoich.:

AB2C2D3E19F25 (2)

Weight, g/mol:

741.250544

ΔHf, kcal/mol:

-508.87

Dipole, Da:

8.88

IP(EA), eV:

 -8.72(-0.58)

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)phenyl]piperazine-1-sulfonamide;dihydrochloride

Drug info:

PubChemData

Smile

COC[C@H]1CN(C[C@@H]1C2=C(C=C(C=C2)C(F)(F)F)N3CCC(CC3)C(=O)NCC(=O)O)C(=O)[C@@]4(CN(C[C@H]4C5=CC=C(C=C5)OC)C6CCCC6)F.Cl.Cl

DOS

IR

Vibrations