1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride

C21H33Cl2F3N2O2 — CID 68853648

About 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride

1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68853648) has the molecular formula C21H33Cl2F3N2O2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
• PubChem CID: 68853648
• Molecular Formula: C21H33Cl2F3N2O2
• Molecular Weight: 473.41 g/mol
• Exact Mass: 472.19
• IUPAC Name: 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
• SMILES: C[C@@H]1CN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)C[C@H](C)N1.Cl.Cl
• InChI: InChI=1S/C21H31F3N2O2.2ClH/c1-15-12-26(13-16(2)25-15)14-19(20(27)10-4-3-5-11-20)17-6-8-18(9-7-17)28-21(22,23)24;;/h6-9,15-16,19,25,27H,3-5,10-14H2,1-2H3;2*1H/t15-,16+,19?
• InChIKey: AJSQWPUGHWDUEQ-SHDWWUGFSA-N
• XLogP: 4.89
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.41
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?

The IUPAC name of 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (CID 68853648) is 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

What is the SMILES notation for 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?

The canonical SMILES for 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is C[C@@H]1CN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)C[C@H](C)N1.Cl.Cl.

What is the InChIKey of 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?

The InChIKey is AJSQWPUGHWDUEQ-SHDWWUGFSA-N. The full InChI is InChI=1S/C21H31F3N2O2.2ClH/c1-15-12-26(13-16(2)25-15)14-19(20(27)10-4-3-5-11-20)17-6-8-18(9-7-17)28-21(22,23)24;;/h6-9,15-16,19,25,27H,3-5,10-14H2,1-2H3;2*1H/t15-,16+,19?;;.

What are the key properties of 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?

1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 473.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68853648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).