1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one

C26H31FN4O2 — CID 46902545

IUPAC1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H31FN4O2/c1-3-4-5-6-26(33)30-17-24(25(32)15-23(30)20-9-7-18(2)8-10-20)31-16-22(28-29-31)19-11-13-21(27)14-12-19/h7-14,16,23-25,32H,3-6,15,17H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyYEGPIPRVWIPYPG-DSITVLBTSA-N
MW450.56 g/mol
LogP4.85
Rot. Bonds7

About 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one

1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one (PubChem CID 46902545) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
PubChem CID46902545
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H31FN4O2/c1-3-4-5-6-26(33)30-17-24(25(32)15-23(30)20-9-7-18(2)8-10-20)31-16-22(28-29-31)19-11-13-21(27)14-12-19/h7-14,16,23-25,32H,3-6,15,17H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyYEGPIPRVWIPYPG-DSITVLBTSA-N
XLogP4.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one (CID 46902545) is 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
The InChIKey is YEGPIPRVWIPYPG-DSITVLBTSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-3-4-5-6-26(33)30-17-24(25(32)15-23(30)20-9-7-18(2)8-10-20)31-16-22(28-29-31)19-11-13-21(27)14-12-19/h7-14,16,23-25,32H,3-6,15,17H2,1-2H3/t23-,24+,25+/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one has a molecular weight of 450.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46902545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).