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

C25H29FN4O2 — CID 53245327

IUPAC1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-2-3-5-10-25(32)29-17-23(24(31)15-22(29)19-8-6-4-7-9-19)30-16-21(27-28-30)18-11-13-20(26)14-12-18/h4,6-9,11-14,16,22-24,31H,2-3,5,10,15,17H2,1H3/t22-,23+,24+/m0/s1
InChIKeyYHHDQFXDFSRTRW-RBZQAINGSA-N
MW436.53 g/mol
LogP4.54
Rot. Bonds7

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

1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one (PubChem CID 53245327) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
PubChem CID53245327
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-2-3-5-10-25(32)29-17-23(24(31)15-22(29)19-8-6-4-7-9-19)30-16-21(27-28-30)18-11-13-20(26)14-12-18/h4,6-9,11-14,16,22-24,31H,2-3,5,10,15,17H2,1H3/t22-,23+,24+/m0/s1
InChIKeyYHHDQFXDFSRTRW-RBZQAINGSA-N
XLogP4.54
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.54
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-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one (CID 53245327) is 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
The InChIKey is YHHDQFXDFSRTRW-RBZQAINGSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-2-3-5-10-25(32)29-17-23(24(31)15-22(29)19-8-6-4-7-9-19)30-16-21(27-28-30)18-11-13-20(26)14-12-18/h4,6-9,11-14,16,22-24,31H,2-3,5,10,15,17H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one?
1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one has a molecular weight of 436.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one is sourced from PubChem (CID 53245327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).