[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate

C28H32N4O4 — CID 46903182

IUPAC[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C28H32N4O4/c33-26-16-24(20-10-4-1-5-11-20)31(27(34)21-12-6-2-7-13-21)18-25(26)32-17-23(29-30-32)19-36-28(35)22-14-8-3-9-15-22/h1,3-5,8-11,14-15,17,21,24-26,33H,2,6-7,12-13,16,18-19H2/t24-,25-,26-/m1/s1
InChIKeyGMYBBXASCJFCTF-TWJOJJKGSA-N
MW488.59 g/mol
LogP4.09
Rot. Bonds6

About [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903182) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46903182
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C28H32N4O4/c33-26-16-24(20-10-4-1-5-11-20)31(27(34)21-12-6-2-7-13-21)18-25(26)32-17-23(29-30-32)19-36-28(35)22-14-8-3-9-15-22/h1,3-5,8-11,14-15,17,21,24-26,33H,2,6-7,12-13,16,18-19H2/t24-,25-,26-/m1/s1
InChIKeyGMYBBXASCJFCTF-TWJOJJKGSA-N
XLogP4.09
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46903182) is [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1.
What is the InChIKey of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is GMYBBXASCJFCTF-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-26-16-24(20-10-4-1-5-11-20)31(27(34)21-12-6-2-7-13-21)18-25(26)32-17-23(29-30-32)19-36-28(35)22-14-8-3-9-15-22/h1,3-5,8-11,14-15,17,21,24-26,33H,2,6-7,12-13,16,18-19H2/t24-,25-,26-/m1/s1.
What are the key properties of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 488.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).