Geometry & MOs

Info

ID:

180186

PubChem CID:

76593159

Reduced:

BrN4O4F6C30H35 (1)

Stoich.:

AB4C4D6E30F35 (1)

Weight, g/mol:

768.21097

ΔHf, kcal/mol:

-473.54

Dipole, Da:

6.72

IP(EA), eV:

 -9.32(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid

Drug info:

PubChemData

Smile

CCC1CC(CC(N1C(=O)OC2CCC(CC2)C(=O)O)CC)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)Br

DOS

IR

Vibrations