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

C26H25ClN4O3S — CID 53240097

IUPAC[1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(Cc3cccs3)C[C@@H]2O)nn1)c1ccccc1
InChIInChI=1S/C26H25ClN4O3S/c27-20-10-8-18(9-11-20)23-13-24(25(32)16-30(23)15-22-7-4-12-35-22)31-14-21(28-29-31)17-34-26(33)19-5-2-1-3-6-19/h1-12,14,23-25,32H,13,15-17H2/t23-,24-,25+/m1/s1
InChIKeyXTVGMFVZOGSPBB-SDHSZQHLSA-N
MW509.03 g/mol
LogP4.90
Rot. Bonds7

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

[1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 53240097) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID53240097
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name[1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(Cc3cccs3)C[C@@H]2O)nn1)c1ccccc1
InChIInChI=1S/C26H25ClN4O3S/c27-20-10-8-18(9-11-20)23-13-24(25(32)16-30(23)15-22-7-4-12-35-22)31-14-21(28-29-31)17-34-26(33)19-5-2-1-3-6-19/h1-12,14,23-25,32H,13,15-17H2/t23-,24-,25+/m1/s1
InChIKeyXTVGMFVZOGSPBB-SDHSZQHLSA-N
XLogP4.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 53240097) is [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(Cc3cccs3)C[C@@H]2O)nn1)c1ccccc1.
What is the InChIKey of [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is XTVGMFVZOGSPBB-SDHSZQHLSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c27-20-10-8-18(9-11-20)23-13-24(25(32)16-30(23)15-22-7-4-12-35-22)31-14-21(28-29-31)17-34-26(33)19-5-2-1-3-6-19/h1-12,14,23-25,32H,13,15-17H2/t23-,24-,25+/m1/s1.
What are the key properties of [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 509.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 53240097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).