1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride

C23H36ClF3N2O2 — CID 16807251

IUPAC1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
SMILESCC1CC(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C23H35F3N2O2.ClH/c1-17-11-21(14-22(2,3)13-17)30-16-20(29)15-27-7-9-28(10-8-27)19-6-4-5-18(12-19)23(24,25)26;/h4-6,12,17,20-21,29H,7-11,13-16H2,1-3H3;1H
InChIKeyQOKIJTSYZLYUPK-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.84
Rot. Bonds6

About 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride

1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride (PubChem CID 16807251) has the molecular formula C23H36ClF3N2O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
PubChem CID16807251
Molecular FormulaC23H36ClF3N2O2
Molecular Weight465.00 g/mol
Exact Mass464.24
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
SMILESCC1CC(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C23H35F3N2O2.ClH/c1-17-11-21(14-22(2,3)13-17)30-16-20(29)15-27-7-9-28(10-8-27)19-6-4-5-18(12-19)23(24,25)26;/h4-6,12,17,20-21,29H,7-11,13-16H2,1-3H3;1H
InChIKeyQOKIJTSYZLYUPK-UHFFFAOYSA-N
XLogP4.84
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100881075
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124759330
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18592883
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827349
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100896822
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride
CID 46863864
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
The IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride (CID 16807251) is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride is CC1CC(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)C1.Cl.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
The InChIKey is QOKIJTSYZLYUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N2O2.ClH/c1-17-11-21(14-22(2,3)13-17)30-16-20(29)15-27-7-9-28(10-8-27)19-6-4-5-18(12-19)23(24,25)26;/h4-6,12,17,20-21,29H,7-11,13-16H2,1-3H3;1H.
What are the key properties of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride has a molecular weight of 465.00 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride is sourced from PubChem (CID 16807251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).