[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

C26H23ClN4O4S — CID 46903063

IUPAC[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C26H23ClN4O4S/c27-19-10-8-17(9-11-19)21-13-22(23(32)15-30(21)25(33)24-7-4-12-36-24)31-14-20(28-29-31)16-35-26(34)18-5-2-1-3-6-18/h1-12,14,21-23,32H,13,15-16H2/t21-,22-,23-/m1/s1
InChIKeyZREOXIHDURNNHR-DNVJHFABSA-N
MW523.01 g/mol
LogP4.54
Rot. Bonds6

About [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903063) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46903063
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC Name[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C26H23ClN4O4S/c27-19-10-8-17(9-11-19)21-13-22(23(32)15-30(21)25(33)24-7-4-12-36-24)31-14-20(28-29-31)16-35-26(34)18-5-2-1-3-6-18/h1-12,14,21-23,32H,13,15-16H2/t21-,22-,23-/m1/s1
InChIKeyZREOXIHDURNNHR-DNVJHFABSA-N
XLogP4.54
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.54
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)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903063) is [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1.
What is the InChIKey of [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is ZREOXIHDURNNHR-DNVJHFABSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c27-19-10-8-17(9-11-19)21-13-22(23(32)15-30(21)25(33)24-7-4-12-36-24)31-14-20(28-29-31)16-35-26(34)18-5-2-1-3-6-18/h1-12,14,21-23,32H,13,15-16H2/t21-,22-,23-/m1/s1.
What are the key properties of [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 523.01 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).