Geometry & MOs

Info

ID:	153559
PubChem CID:	56312807
Reduced:	N2F3O4C25H31 (1)
Stoich.:	A2B3C4D25E31 (1)
Weight, g/mol:	422.229346
ΔH_f, kcal/mol:	-288.54
Dipole, Da:	5.87
IP(EA), eV:	-8.89(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C(CNC(=O)CCC2=CC(=C(C=C2)OCC(F)(F)F)OC)N3CCCC3

DOS

IR

Vibrations