Geometry & MOs

Info

ID:	443776
PubChem CID:	135259976
Reduced:	FO2N7H20C21 (1)
Stoich.:	AB2C7D20E21 (1)
Weight, g/mol:	532.266125
ΔH_f, kcal/mol:	39.45
Dipole, Da:	7.46
IP(EA), eV:	-8.83(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1CN(C1)C2=NC=C(C=C2)CC(=O)NC3=NN(N=C3)CC4=CC(=C(C=C4)C#N)F

DOS

IR

Vibrations