1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

C21H33Cl2F3N2O3 — CID 68855618

About 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68855618) has the molecular formula C21H33Cl2F3N2O3 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
• PubChem CID: 68855618
• Molecular Formula: C21H33Cl2F3N2O3
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.18
• IUPAC Name: 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
• SMILES: COc1ccc(C(CN2CCN(C)CC2)C2(O)CCCCC2)cc1OC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C21H31F3N2O3.2ClH/c1-25-10-12-26(13-11-25)15-17(20(27)8-4-3-5-9-20)16-6-7-18(28-2)19(14-16)29-21(22,23)24;;/h6-7,14,17,27H,3-5,8-13,15H2,1-2H3;2*1H
• InChIKey: GWFSFUHMMQGKRD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?

The IUPAC name of 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 68855618) is 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

What is the SMILES notation for 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?

The canonical SMILES for 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is COc1ccc(C(CN2CCN(C)CC2)C2(O)CCCCC2)cc1OC(F)(F)F.Cl.Cl.

What is the InChIKey of 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?

The InChIKey is GWFSFUHMMQGKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O3.2ClH/c1-25-10-12-26(13-11-25)15-17(20(27)8-4-3-5-9-20)16-6-7-18(28-2)19(14-16)29-21(22,23)24;;/h6-7,14,17,27H,3-5,8-13,15H2,1-2H3;2*1H.

What are the key properties of 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?

1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 489.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68855618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).