Geometry & MOs

Info

ID:	336561
PubChem CID:	127255568
Reduced:	O2F3N7C24H26 (1)
Stoich.:	A2B3C7D24E26 (1)
Weight, g/mol:	597.192307
ΔH_f, kcal/mol:	-163.27
Dipole, Da:	7.24
IP(EA), eV:	-8.47(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroacetamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3C(F)(F)F)NC4=CC=CC(=C4)N)OC

DOS

IR

Vibrations