1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C24H33F3N2O2 — CID 18592883

IUPAC1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H33F3N2O2/c25-24(26,27)20-2-1-3-21(11-20)29-6-4-28(5-7-29)15-22(30)16-31-23-12-17-8-18(13-23)10-19(9-17)14-23/h1-3,11,17-19,22,30H,4-10,12-16H2
InChIKeyOYSWZDMFMLTMCJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.17
Rot. Bonds6

About 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 18592883) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID18592883
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H33F3N2O2/c25-24(26,27)20-2-1-3-21(11-20)29-6-4-28(5-7-29)15-22(30)16-31-23-12-17-8-18(13-23)10-19(9-17)14-23/h1-3,11,17-19,22,30H,4-10,12-16H2
InChIKeyOYSWZDMFMLTMCJ-UHFFFAOYSA-N
XLogP4.17
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039522
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 16807251
1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 16804888
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 98768954
(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
(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
(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
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-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 18592883) is 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is OYSWZDMFMLTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O2/c25-24(26,27)20-2-1-3-21(11-20)29-6-4-28(5-7-29)15-22(30)16-31-23-12-17-8-18(13-23)10-19(9-17)14-23/h1-3,11,17-19,22,30H,4-10,12-16H2.
What are the key properties of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 438.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 18592883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).