Geometry & MOs

Info

ID:

180325

PubChem CID:

76616870

Reduced:

ClF3O6N7C34H41 (1)

Stoich.:

AB3C6D7E34F41 (1)

Weight, g/mol:

888.391258

ΔHf, kcal/mol:

-373.17

Dipole, Da:

5.31

IP(EA), eV:

 -8.95(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(3-oxo-5-phenyl-1H-1,2,4-triazol-2-yl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)OC(CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)N5CCN(CC5)C6CN(C6)CC(=O)O

DOS

IR

Vibrations