Geometry & MOs

Info

ID:	324412
PubChem CID:	126677625
Reduced:	N20O23C105H160 (1)
Stoich.:	A20B23C105D160 (1)
Weight, g/mol:	324.156181
ΔH_f, kcal/mol:	-929.63
Dipole, Da:	10.81
IP(EA), eV:	-8.42(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-benzylpyrazol-3-yl)-3-(trifluoromethyl)piperidin-3-amine

Drug info:

Smile

C[C@H]1C(=O)CC(=O)[C@@H](NN[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@](CCCCCC/C=C/CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NCN1)CCC(=O)N)CC(C)C)(C)C(=O)CN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CN[C@H](C)C(=O)N[C@H](C)C(=O)N)(C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)CCC(=O)O)CC3=CC=C(C=C3)O)CC4=CNC5=CC=CC=C54

DOS

IR

Vibrations