[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

C27H28N4O3S — CID 46902508

IUPAC[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C27H28N4O3S/c1-19-9-11-20(12-10-19)24-14-25(26(32)17-30(24)16-23-8-5-13-35-23)31-15-22(28-29-31)18-34-27(33)21-6-3-2-4-7-21/h2-13,15,24-26,32H,14,16-18H2,1H3/t24-,25-,26-/m1/s1
InChIKeyIJTSHNSHVVORRG-TWJOJJKGSA-N
MW488.61 g/mol
LogP4.55
Rot. Bonds7

About [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902508) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46902508
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C27H28N4O3S/c1-19-9-11-20(12-10-19)24-14-25(26(32)17-30(24)16-23-8-5-13-35-23)31-15-22(28-29-31)18-34-27(33)21-6-3-2-4-7-21/h2-13,15,24-26,32H,14,16-18H2,1H3/t24-,25-,26-/m1/s1
InChIKeyIJTSHNSHVVORRG-TWJOJJKGSA-N
XLogP4.55
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46902508) is [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is Cc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1.
What is the InChIKey of [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is IJTSHNSHVVORRG-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-19-9-11-20(12-10-19)24-14-25(26(32)17-30(24)16-23-8-5-13-35-23)31-15-22(28-29-31)18-34-27(33)21-6-3-2-4-7-21/h2-13,15,24-26,32H,14,16-18H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 488.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).