Geometry & MOs

Info

ID:	163430
PubChem CID:	57939595
Reduced:	N3O6F7C29H32 (1)
Stoich.:	A3B6C7D29E32 (1)
Weight, g/mol:	566.183796
ΔH_f, kcal/mol:	-609.73
Dipole, Da:	10.2
IP(EA), eV:	-9.86(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)-N-methylpiperidine-1-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@@H](CO)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)OC(=O)NCCOC(=O)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@@H](CO)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)OC(=O)NCCOC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):