Geometry & MOs

Info

ID:

169215

PubChem CID:

75076277

Reduced:

SN23O23C83H111 (1)

Stoich.:

AB23C23D83E111 (1)

Weight, g/mol:

421.197712

ΔHf, kcal/mol:

-896.7

Dipole, Da:

18.34

IP(EA), eV:

 -8.81(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2-piperidin-1-ylcyclohexyl)amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC6=CC=C(C=C6)O)N

DOS

IR

Vibrations