(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol

C25H28FN2O2+ — CID 7125007

IUPAC(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(-c2ccccc2)cc1)C[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN2O2/c26-22-8-10-23(11-9-22)28-16-14-27(15-17-28)18-24(29)19-30-25-12-6-21(7-13-25)20-4-2-1-3-5-20/h1-13,24,29H,14-19H2/p+1/t24-/m0/s1
InChIKeyWRLVDXBXRIAYFB-DEOSSOPVSA-O
MW407.51 g/mol
LogP2.64
Rot. Bonds7

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

(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 7125007) has the molecular formula C25H28FN2O2+ and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID7125007
Molecular FormulaC25H28FN2O2+
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(-c2ccccc2)cc1)C[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN2O2/c26-22-8-10-23(11-9-22)28-16-14-27(15-17-28)18-24(29)19-30-25-12-6-21(7-13-25)20-4-2-1-3-5-20/h1-13,24,29H,14-19H2/p+1/t24-/m0/s1
InChIKeyWRLVDXBXRIAYFB-DEOSSOPVSA-O
XLogP2.64
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6988602
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7150283
(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986666
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
CID 6962569
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 7125007) is (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is O[C@H](COc1ccc(-c2ccccc2)cc1)C[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is WRLVDXBXRIAYFB-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H27FN2O2/c26-22-8-10-23(11-9-22)28-16-14-27(15-17-28)18-24(29)19-30-25-12-6-21(7-13-25)20-4-2-1-3-5-20/h1-13,24,29H,14-19H2/p+1/t24-/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 7125007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).