Geometry & MOs

Info

ID:

230922

PubChem CID:

87572252

Reduced:

N9O9C53H65 (1)

Stoich.:

A9B9C53D65 (1)

Weight, g/mol:

1086.212549

ΔHf, kcal/mol:

-320.97

Dipole, Da:

6.81

IP(EA), eV:

 -7.96(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@]1(C2=CC=C(C=C2)[C@H]3CC[C@@H](N3C4=CC=C(C=C4)C5=CN=C(C=C5)N6CCOCC6)C7=CC=C(C=C7)[C@@]8(CCCN8C(=O)[C@H](C(C)C)NC(=O)O)C(=O)N)C(=O)N)NC(=O)O

DOS

IR

Vibrations