Geometry & MOs

Info

ID:	425217
PubChem CID:	135125554
Reduced:	OSF3N7H22C26 (1)
Stoich.:	ABC3D7E22F26 (1)
Weight, g/mol:	539.18141
ΔH_f, kcal/mol:	-17.27
Dipole, Da:	4.58
IP(EA), eV:	-8.96(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)N2C[C@H]3CSC(=N[C@]3(C2)C4=C(C=CC(=C4)/C=C(/C5=NC=C(C=C5)C#N)\F)F)N)OC)F

DOS

IR

Vibrations