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

C21H33Cl2F3N2O2 — CID 68853169

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

1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68853169) has the molecular formula C21H33Cl2F3N2O2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
• PubChem CID: 68853169
• Molecular Formula: C21H33Cl2F3N2O2
• Molecular Weight: 473.41 g/mol
• Exact Mass: 472.19
• IUPAC Name: 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
• SMILES: CNC1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
• InChI: InChI=1S/C21H31F3N2O2.2ClH/c1-25-17-8-12-26(13-9-17)15-19(20(27)10-3-2-4-11-20)16-6-5-7-18(14-16)28-21(22,23)24;;/h5-7,14,17,19,25,27H,2-4,8-13,15H2,1H3;2*1H/t19-;;/m1../s1
• InChIKey: XZALRFFCNHKPIR-JQDLGSOUSA-N
• XLogP: 4.89
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?

The IUPAC name of 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (CID 68853169) is 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

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

The canonical SMILES for 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is CNC1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl.

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

The InChIKey is XZALRFFCNHKPIR-JQDLGSOUSA-N. The full InChI is InChI=1S/C21H31F3N2O2.2ClH/c1-25-17-8-12-26(13-9-17)15-19(20(27)10-3-2-4-11-20)16-6-5-7-18(14-16)28-21(22,23)24;;/h5-7,14,17,19,25,27H,2-4,8-13,15H2,1H3;2*1H/t19-;;/m1../s1.

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

1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 473.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68853169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).