Geometry & MOs

Info

ID:

190373

PubChem CID:

77992966

Reduced:

FSN11O20C56H80 (1)

Stoich.:

ABC11D20E56F80 (1)

Weight, g/mol:

454.103986

ΔHf, kcal/mol:

-896.55

Dipole, Da:

5.71

IP(EA), eV:

 -8.81(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=S)NCCCCCC(=O)NC(CC3=CC=C(C=C3)F)C(=O)NC(CCC(=O)O)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations