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

C20H31Cl2F3N2O — CID 24894792

IUPAC1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C20H29F3N2O.2ClH/c1-24-10-12-25(13-11-24)15-18(19(26)8-3-2-4-9-19)16-6-5-7-17(14-16)20(21,22)23;;/h5-7,14,18,26H,2-4,8-13,15H2,1H3;2*1H
InChIKeyPXVMYRXIGXGAFB-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.58
Rot. Bonds4

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

1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 24894792) has the molecular formula C20H31Cl2F3N2O and a molecular weight of 443.38 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID24894792
Molecular FormulaC20H31Cl2F3N2O
Molecular Weight443.38 g/mol
Exact Mass442.18
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C20H29F3N2O.2ClH/c1-24-10-12-25(13-11-24)15-18(19(26)8-3-2-4-9-19)16-6-5-7-17(14-16)20(21,22)23;;/h5-7,14,18,26H,2-4,8-13,15H2,1H3;2*1H
InChIKeyPXVMYRXIGXGAFB-UHFFFAOYSA-N
XLogP4.58
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (CID 24894792) is 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is CN1CCN(CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is PXVMYRXIGXGAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O.2ClH/c1-24-10-12-25(13-11-24)15-18(19(26)8-3-2-4-9-19)16-6-5-7-17(14-16)20(21,22)23;;/h5-7,14,18,26H,2-4,8-13,15H2,1H3;2*1H.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 443.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 24894792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).