Geometry & MOs

Info

ID:

329453

PubChem CID:

126736875

Reduced:

ClFN3O6C37H49 (1)

Stoich.:

ABC3D6E37F49 (1)

Weight, g/mol:

714.340433

ΔHf, kcal/mol:

-282.44

Dipole, Da:

8.16

IP(EA), eV:

 -8.61(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[(3S,5S)-1-[(3R,4R)-1-(4-cyanocyclohexyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COC[C@H]1CN(C[C@@H]1C2=C(C=C(C=C2)Cl)N3CCC(CC3)C(=O)O)C(=O)[C@@]4(CN(C[C@H]4C5=CC=C(C=C5)OC)C6CCC(CC6)OC)F

DOS

IR

Vibrations