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

C20H31Cl2F3N2O2 — CID 24894791

IUPAC1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C20H29F3N2O2.2ClH/c1-24-11-13-25(14-12-24)15-18(19(26)9-3-2-4-10-19)16-5-7-17(8-6-16)27-20(21,22)23;;/h5-8,18,26H,2-4,9-15H2,1H3;2*1H
InChIKeyYYJIBHFMUZUGND-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.45
Rot. Bonds5

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

1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 24894791) has the molecular formula C20H31Cl2F3N2O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID24894791
Molecular FormulaC20H31Cl2F3N2O2
Molecular Weight459.38 g/mol
Exact Mass458.17
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C20H29F3N2O2.2ClH/c1-24-11-13-25(14-12-24)15-18(19(26)9-3-2-4-10-19)16-5-7-17(8-6-16)27-20(21,22)23;;/h5-8,18,26H,2-4,9-15H2,1H3;2*1H
InChIKeyYYJIBHFMUZUGND-UHFFFAOYSA-N
XLogP4.45
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (CID 24894791) is 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is CN1CCN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC1.Cl.Cl.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is YYJIBHFMUZUGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2.2ClH/c1-24-11-13-25(14-12-24)15-18(19(26)9-3-2-4-10-19)16-5-7-17(8-6-16)27-20(21,22)23;;/h5-8,18,26H,2-4,9-15H2,1H3;2*1H.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 459.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 24894791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).