Geometry & MOs

Info

ID:

420197

PubChem CID:

135111790

Reduced:

SO6N10C39H56 (1)

Stoich.:

AB6C10D39E56 (1)

Weight, g/mol:

424.172225

ΔHf, kcal/mol:

-210.39

Dipole, Da:

10.64

IP(EA), eV:

 -8.18(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S)-4-benzyl-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)CCN5CCN(CC5)C)C

DOS

IR

Vibrations