Geometry & MOs

Info

ID:	218813
PubChem CID:	85090016
Reduced:	FO4N5H24C28 (1)
Stoich.:	AB4C5D24E28 (1)
Weight, g/mol:	513.20394
ΔH_f, kcal/mol:	29.2
Dipole, Da:	10.48
IP(EA), eV:	-9.13(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethynyl-1-[2-[[4-[3-(4-fluorophenyl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC2=NC(=NC(=O)C2C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)NCC4=CC(=CC=C4)[N+](=O)[O-])F)C

DOS

IR

Vibrations