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

C26H31FN4O3 — CID 46903171

IUPAC1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H31FN4O3/c1-3-4-5-6-26(33)30-17-25(32)24(15-23(30)19-9-13-21(34-2)14-10-19)31-16-22(28-29-31)18-7-11-20(27)12-8-18/h7-14,16,23-25,32H,3-6,15,17H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyRZFAOHSDIZQZJQ-DSITVLBTSA-N
MW466.56 g/mol
LogP4.55
Rot. Bonds8

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

1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one (PubChem CID 46903171) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
PubChem CID46903171
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H31FN4O3/c1-3-4-5-6-26(33)30-17-25(32)24(15-23(30)19-9-13-21(34-2)14-10-19)31-16-22(28-29-31)18-7-11-20(27)12-8-18/h7-14,16,23-25,32H,3-6,15,17H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyRZFAOHSDIZQZJQ-DSITVLBTSA-N
XLogP4.55
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one (CID 46903171) is 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
The InChIKey is RZFAOHSDIZQZJQ-DSITVLBTSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-3-4-5-6-26(33)30-17-25(32)24(15-23(30)19-9-13-21(34-2)14-10-19)31-16-22(28-29-31)18-7-11-20(27)12-8-18/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)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one?
1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one has a molecular weight of 466.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46903171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).