Geometry & MOs

Info

ID:	425449
PubChem CID:	135126370
Reduced:	OF3N6H19C27 (1)
Stoich.:	AB3C6D19E27 (1)
Weight, g/mol:	516.213696
ΔH_f, kcal/mol:	3.5
Dipole, Da:	7.88
IP(EA), eV:	-8.41(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=NC=CC(=C2)C(F)(F)F)C#CC3=CC4=C(C=C3)N(C=N4)C5=CN(N=C5)C

DOS

IR

Vibrations