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

C26H33FN4O — CID 46902711

IUPAC(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H33FN4O/c1-3-4-5-6-15-30-18-25(26(32)16-24(30)21-9-7-19(2)8-10-21)31-17-23(28-29-31)20-11-13-22(27)14-12-20/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyRXXZELVVPMLFFB-ZNZIZOMTSA-N
MW436.58 g/mol
LogP5.32
Rot. Bonds8

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

(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol (PubChem CID 46902711) has the molecular formula C26H33FN4O and a molecular weight of 436.58 g/mol. Its IUPAC name is (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
PubChem CID46902711
Molecular FormulaC26H33FN4O
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC Name(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H33FN4O/c1-3-4-5-6-15-30-18-25(26(32)16-24(30)21-9-7-19(2)8-10-21)31-17-23(28-29-31)20-11-13-22(27)14-12-20/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyRXXZELVVPMLFFB-ZNZIZOMTSA-N
XLogP5.32
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902507
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903052
1-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903058
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903061
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903191
[2-Amino-4-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716188
2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol
CID 127038251
US20230295182, Example 1.21
CID 163238409
US20230295182, Example 1.14
CID 163238417
US20230295182, Example 1.04
CID 163238419
US20230295182, Example 1.20
CID 163238440

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol (CID 46902711) is (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol is CCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
The InChIKey is RXXZELVVPMLFFB-ZNZIZOMTSA-N. The full InChI is InChI=1S/C26H33FN4O/c1-3-4-5-6-15-30-18-25(26(32)16-24(30)21-9-7-19(2)8-10-21)31-17-23(28-29-31)20-11-13-22(27)14-12-20/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25+,26+/m1/s1.
What are the key properties of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol has a molecular weight of 436.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 46902711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).