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

C25H31FN4O — CID 46902702

IUPAC(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H31FN4O/c1-2-3-4-8-15-29-18-24(25(31)16-23(29)20-9-6-5-7-10-20)30-17-22(27-28-30)19-11-13-21(26)14-12-19/h5-7,9-14,17,23-25,31H,2-4,8,15-16,18H2,1H3/t23-,24+,25+/m1/s1
InChIKeyVZAAKSNVIDZHKA-DSITVLBTSA-N
MW422.55 g/mol
LogP5.01
Rot. Bonds8

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

(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol (PubChem CID 46902702) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
PubChem CID46902702
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H31FN4O/c1-2-3-4-8-15-29-18-24(25(31)16-23(29)20-9-6-5-7-10-20)30-17-22(27-28-30)19-11-13-21(26)14-12-19/h5-7,9-14,17,23-25,31H,2-4,8,15-16,18H2,1H3/t23-,24+,25+/m1/s1
InChIKeyVZAAKSNVIDZHKA-DSITVLBTSA-N
XLogP5.01
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.01
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
1-[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]hexan-1-one
CID 46903166
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903191
2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol
CID 127038251
US11267811, Example 17
CID 138516937
US20230295182, Example 1.13
CID 163238360
US20230295182, Example 1.05
CID 163238413
US20230295182, Example 1.08
CID 163238445

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol?
The IUPAC name of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol (CID 46902702) is (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol is CCCCCCN1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol?
The InChIKey is VZAAKSNVIDZHKA-DSITVLBTSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-2-3-4-8-15-29-18-24(25(31)16-23(29)20-9-6-5-7-10-20)30-17-22(27-28-30)19-11-13-21(26)14-12-19/h5-7,9-14,17,23-25,31H,2-4,8,15-16,18H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of (2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol?
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol has a molecular weight of 422.55 g/mol, XLogP of 5.01, 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-phenylpiperidin-4-ol is sourced from PubChem (CID 46902702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).