(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

C29H37FN2O2 — CID 28640274

IUPAC(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H37FN2O2/c30-27-3-1-2-4-28(27)32-11-9-31(10-12-32)19-25(33)20-34-26-7-5-24(6-8-26)29-16-21-13-22(17-29)15-23(14-21)18-29/h1-8,21-23,25,33H,9-20H2/t21?,22?,23?,25-,29?/m0/s1
InChIKeyDMLMSZNLJAEACU-JIKPSSBFSA-N
MW464.63 g/mol
LogP4.86
Rot. Bonds7

About (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 28640274) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID28640274
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H37FN2O2/c30-27-3-1-2-4-28(27)32-11-9-31(10-12-32)19-25(33)20-34-26-7-5-24(6-8-26)29-16-21-13-22(17-29)15-23(14-21)18-29/h1-8,21-23,25,33H,9-20H2/t21?,22?,23?,25-,29?/m0/s1
InChIKeyDMLMSZNLJAEACU-JIKPSSBFSA-N
XLogP4.86
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 16804888
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 2132816
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 28640274) is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is DMLMSZNLJAEACU-JIKPSSBFSA-N. The full InChI is InChI=1S/C29H37FN2O2/c30-27-3-1-2-4-28(27)32-11-9-31(10-12-32)19-25(33)20-34-26-7-5-24(6-8-26)29-16-21-13-22(17-29)15-23(14-21)18-29/h1-8,21-23,25,33H,9-20H2/t21?,22?,23?,25-,29?/m0/s1.
What are the key properties of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 464.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 28640274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).