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

C24H34ClF3N2O2 — CID 18592882

IUPAC1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H33F3N2O2.ClH/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;1H
InChIKeySQUOJGZMGOTFIJ-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.60
Rot. Bonds6

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

1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 18592882) has the molecular formula C24H34ClF3N2O2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID18592882
Molecular FormulaC24H34ClF3N2O2
Molecular Weight475.00 g/mol
Exact Mass474.23
IUPAC Name1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H33F3N2O2.ClH/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;1H
InChIKeySQUOJGZMGOTFIJ-UHFFFAOYSA-N
XLogP4.60
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride (CID 18592882) is 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SQUOJGZMGOTFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O2.ClH/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;1H.
What are the key properties of 1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 475.00 g/mol, XLogP of 4.60, 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;hydrochloride is sourced from PubChem (CID 18592882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).