(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol

C17H23FN4O2 — CID 95333116

IUPAC(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc(F)cc1)CN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C17H23FN4O2/c18-15-3-5-17(6-4-15)24-11-16(23)10-21-7-1-2-14(8-21)9-22-13-19-12-20-22/h3-6,12-14,16,23H,1-2,7-11H2/t14-,16-/m0/s1
InChIKeyAGIABSXPAUIRJH-HOCLYGCPSA-N
MW334.39 g/mol
LogP1.57
Rot. Bonds7

About (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol

(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol (PubChem CID 95333116) has the molecular formula C17H23FN4O2 and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
PubChem CID95333116
Molecular FormulaC17H23FN4O2
Molecular Weight334.39 g/mol
Exact Mass334.18
IUPAC Name(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc(F)cc1)CN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C17H23FN4O2/c18-15-3-5-17(6-4-15)24-11-16(23)10-21-7-1-2-14(8-21)9-22-13-19-12-20-22/h3-6,12-14,16,23H,1-2,7-11H2/t14-,16-/m0/s1
InChIKeyAGIABSXPAUIRJH-HOCLYGCPSA-N
XLogP1.57
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-fluorophenoxy)-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 100841295
(2R)-1-(4-methoxyphenoxy)-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 100843480
4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile
CID 95333887
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95329378
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111148127
(2R)-1-(4-methylpiperidin-1-yl)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95316402
N-[[1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-yl]methyl]acetamide
CID 110908283
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
CID 154833664
1-(4-aminophenoxy)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43590041
3-fluoro-2-methoxy-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 167940513

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol (CID 95333116) is (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol is O[C@H](COc1ccc(F)cc1)CN1CCC[C@H](Cn2cncn2)C1.
What is the InChIKey of (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is AGIABSXPAUIRJH-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-15-3-5-17(6-4-15)24-11-16(23)10-21-7-1-2-14(8-21)9-22-13-19-12-20-22/h3-6,12-14,16,23H,1-2,7-11H2/t14-,16-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol has a molecular weight of 334.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 95333116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).