(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol

C26H33FN4O2 — CID 53240100

IUPAC(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H33FN4O2/c1-3-4-5-6-15-30-18-25(26(32)16-24(30)20-9-13-22(33-2)14-10-20)31-17-23(28-29-31)19-7-11-21(27)12-8-19/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyAMHBLMLCVBICGA-GSDHBNRESA-N
MW452.57 g/mol
LogP5.02
Rot. Bonds9

About (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol

(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol (PubChem CID 53240100) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
PubChem CID53240100
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H33FN4O2/c1-3-4-5-6-15-30-18-25(26(32)16-24(30)20-9-13-22(33-2)14-10-20)31-17-23(28-29-31)19-7-11-21(27)12-8-19/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyAMHBLMLCVBICGA-GSDHBNRESA-N
XLogP5.02
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46902565
cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 75248187
1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
CID 53245327
[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 53240116
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46903079
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902528
(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902513
(2R,4S,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenyl-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 53245368
[(2R,4R,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 53245381
[(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903194
[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 156602455
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol?
The IUPAC name of (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol (CID 53240100) is (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol?
The canonical SMILES for (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol is CCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol?
The InChIKey is AMHBLMLCVBICGA-GSDHBNRESA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-3-4-5-6-15-30-18-25(26(32)16-24(30)20-9-13-22(33-2)14-10-20)31-17-23(28-29-31)19-7-11-21(27)12-8-19/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25-,26-/m0/s1.
What are the key properties of (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol?
(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol has a molecular weight of 452.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol is sourced from PubChem (CID 53240100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).