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

C23H36F3N2O2+ — CID 7125783

IUPAC(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@H]1C[C@@H](OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H35F3N2O2/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/p+1/t17-,20+,21+/m0/s1
InChIKeyJPXOJNVGGPAPIF-IOMROCGXSA-O
MW429.55 g/mol
LogP3.00
Rot. Bonds6

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

(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7125783) has the molecular formula C23H36F3N2O2+ and a molecular weight of 429.55 g/mol. Its IUPAC name is (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7125783
Molecular FormulaC23H36F3N2O2+
Molecular Weight429.55 g/mol
Exact Mass429.27
IUPAC Name(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@H]1C[C@@H](OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H35F3N2O2/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/p+1/t17-,20+,21+/m0/s1
InChIKeyJPXOJNVGGPAPIF-IOMROCGXSA-O
XLogP3.00
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 16807251
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
(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
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
(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
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904585
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
CID 2025636

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7125783) is (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@H]1C[C@@H](OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is JPXOJNVGGPAPIF-IOMROCGXSA-O. The full InChI is InChI=1S/C23H35F3N2O2/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/p+1/t17-,20+,21+/m0/s1.
What are the key properties of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 429.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7125783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).