Geometry & MOs

Info

ID:	192908
PubChem CID:	78323780
Reduced:	FN2O4C29H31 (1)
Stoich.:	AB2C4D29E31 (1)
Weight, g/mol:	448.183458
ΔH_f, kcal/mol:	-177.82
Dipole, Da:	4.18
IP(EA), eV:	-9.44(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-[(1-acetylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C[C@@H](C[C@@H](C(=O)NC(C)CC1=CC=C(C=C1)F)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)OC

DOS

IR

Vibrations