Geometry & MOs

Info

ID:

180326

PubChem CID:

76616871

Reduced:

ClF3O7N8C43H56 (1)

Stoich.:

AB3C7D8E43F56 (1)

Weight, g/mol:

900.391258

ΔHf, kcal/mol:

-402.08

Dipole, Da:

8.57

IP(EA), eV:

 -8.61(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[1-[2-oxo-2-[3-(2-oxopiperidin-1-yl)propoxy]ethyl]piperidin-4-yl]piperidin-1-yl]propan-2-yl] 4-(3-oxo-5-phenyl-1H-1,2,4-triazol-2-yl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCC1C2CCN(CC2)C(=O)C(CC3=CC(=C(C(=C3)Cl)N)C(F)(F)F)OC(=O)N4CCC(CC4)N5C(=O)N=C(N5)C6=CC=CC=C6)CC(=O)OCCCN7CCOCC7

DOS

IR

Vibrations