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

C22H35Cl2F3N2O2 — CID 68853712

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

1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68853712) has the molecular formula C22H35Cl2F3N2O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
• PubChem CID: 68853712
• Molecular Formula: C22H35Cl2F3N2O2
• Molecular Weight: 487.43 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
• SMILES: CC[C@@H]1CN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CCN1C.Cl.Cl
• InChI: InChI=1S/C22H33F3N2O2.2ClH/c1-3-18-15-27(13-12-26(18)2)16-20(21(28)10-5-4-6-11-21)17-8-7-9-19(14-17)29-22(23,24)25;;/h7-9,14,18,20,28H,3-6,10-13,15-16H2,1-2H3;2*1H/t18-,20-;;/m1../s1
• InChIKey: FGSDBLVYQMTMEF-FOKFTXDMSA-N
• XLogP: 5.23
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (CID 68853712) is 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

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

The canonical SMILES for 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is CC[C@@H]1CN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CCN1C.Cl.Cl.

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

The InChIKey is FGSDBLVYQMTMEF-FOKFTXDMSA-N. The full InChI is InChI=1S/C22H33F3N2O2.2ClH/c1-3-18-15-27(13-12-26(18)2)16-20(21(28)10-5-4-6-11-21)17-8-7-9-19(14-17)29-22(23,24)25;;/h7-9,14,18,20,28H,3-6,10-13,15-16H2,1-2H3;2*1H/t18-,20-;;/m1../s1.

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

1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 487.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[(3R)-3-ethyl-4-methylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68853712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).