1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine

C106H126F15N9O3 — CID 159947712

About 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine

1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine (PubChem CID 159947712) has the molecular formula C106H126F15N9O3 and a molecular weight of 1879.33 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine
• PubChem CID: 159947712
• Molecular Formula: C106H126F15N9O3
• Molecular Weight: 1879.33 g/mol
• Exact Mass: 1878.10
• IUPAC Name: 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine
• SMILES: CC(C)(C)c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.CC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1.[2H]C1([2H])C(c2ccc(C(F)(F)F)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C(C)(C)C)cc2)C1([2H])[2H].[2H]C1([2H])CN(c2ccc(C(C)(C)C)cc2)CC([2H])([2H])N1c1ccc(OC(F)(F)F)cc1.[2H]C1([2H])N(c2ccc(OC(F)(F)F)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C(C)(C)C)cc2)C1([2H])[2H]
• InChI: InChI=1S/C22H26F3N.3C21H25F3N2O.C21H25F3N2/c1-21(2,3)18-8-10-20(11-9-18)26-14-12-17(13-15-26)16-4-6-19(7-5-16)22(23,24)25;3*1-20(2,3)16-4-6-17(7-5-16)25-12-14-26(15-13-25)18-8-10-19(11-9-18)27-21(22,23)24;1-20(2,3)16-4-8-18(9-5-16)25-12-14-26(15-13-25)19-10-6-17(7-11-19)21(22,23)24/h4-11,17H,12-15H2,1-3H3;3*4-11H,12-15H2,1-3H3;4-11H,12-15H2,1-3H3/i2*12D2,13D2,14D2,15D2;14D2,15D2
• InChIKey: OBRXLMSDAGIGKL-PWVGXPTRSA-N
• XLogP: 27.34
• TPSA: 56.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.33
LogP ≤ 5	27.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine?

The IUPAC name of 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine (CID 159947712) is 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine?

The canonical SMILES for 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine is CC(C)(C)c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.CC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1.[2H]C1([2H])C(c2ccc(C(F)(F)F)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C(C)(C)C)cc2)C1([2H])[2H].[2H]C1([2H])CN(c2ccc(C(C)(C)C)cc2)CC([2H])([2H])N1c1ccc(OC(F)(F)F)cc1.[2H]C1([2H])N(c2ccc(OC(F)(F)F)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C(C)(C)C)cc2)C1([2H])[2H].

What is the InChIKey of 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine?

The InChIKey is OBRXLMSDAGIGKL-PWVGXPTRSA-N. The full InChI is InChI=1S/C22H26F3N.3C21H25F3N2O.C21H25F3N2/c1-21(2,3)18-8-10-20(11-9-18)26-14-12-17(13-15-26)16-4-6-19(7-5-16)22(23,24)25;3*1-20(2,3)16-4-6-17(7-5-16)25-12-14-26(15-13-25)18-8-10-19(11-9-18)27-21(22,23)24;1-20(2,3)16-4-8-18(9-5-16)25-12-14-26(15-13-25)19-10-6-17(7-11-19)21(22,23)24/h4-11,17H,12-15H2,1-3H3;3*4-11H,12-15H2,1-3H3;4-11H,12-15H2,1-3H3/i2*12D2,13D2,14D2,15D2;14D2,15D2;;.

What are the key properties of 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine?

1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 1879.33 g/mol, XLogP of 27.34, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-2,2,3,3,5,5,6,6-octadeuterio-4-[4-(trifluoromethyl)phenyl]piperidine;4-(4-tert-butylphenyl)-2,2,6,6-tetradeuterio-1-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine;1-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 159947712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).