Geometry & MOs

Info

ID:	431891
PubChem CID:	135172012
Reduced:	F3O3N4C25H33 (1)
Stoich.:	A3B3C4D25E33 (1)
Weight, g/mol:	494.250475
ΔH_f, kcal/mol:	-248.82
Dipole, Da:	5.89
IP(EA), eV:	-9.12(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

C[C@H](CC(=O)OC)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=CN=C(N=C3)C(F)(F)F

DOS

IR

Vibrations