[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate

C28H31ClN4O4 — CID 53240102

IUPAC[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccc(Cl)cc3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C28H31ClN4O4/c29-22-13-11-19(12-14-22)24-15-26(34)25(17-32(24)27(35)20-7-3-1-4-8-20)33-16-23(30-31-33)18-37-28(36)21-9-5-2-6-10-21/h2,5-6,9-14,16,20,24-26,34H,1,3-4,7-8,15,17-18H2/t24-,25+,26-/m1/s1
InChIKeyMXYQFPXCTMHRFQ-UODIDJSMSA-N
MW523.03 g/mol
LogP4.74
Rot. Bonds6

About [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 53240102) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID53240102
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccc(Cl)cc3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C28H31ClN4O4/c29-22-13-11-19(12-14-22)24-15-26(34)25(17-32(24)27(35)20-7-3-1-4-8-20)33-16-23(30-31-33)18-37-28(36)21-9-5-2-6-10-21/h2,5-6,9-14,16,20,24-26,34H,1,3-4,7-8,15,17-18H2/t24-,25+,26-/m1/s1
InChIKeyMXYQFPXCTMHRFQ-UODIDJSMSA-N
XLogP4.74
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46903182
[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902713
[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
CID 75248127
[1-[(2R,4R,5S)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 53240097
[1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902514
[(2R,4R,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 53245381
[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 53240116
[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 156602455
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902528
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902508
cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46902565
cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 75248187

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate (CID 53240102) is [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn([C@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccc(Cl)cc3)C[C@H]2O)nn1)c1ccccc1.
What is the InChIKey of [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is MXYQFPXCTMHRFQ-UODIDJSMSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c29-22-13-11-19(12-14-22)24-15-26(34)25(17-32(24)27(35)20-7-3-1-4-8-20)33-16-23(30-31-33)18-37-28(36)21-9-5-2-6-10-21/h2,5-6,9-14,16,20,24-26,34H,1,3-4,7-8,15,17-18H2/t24-,25+,26-/m1/s1.
What are the key properties of [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 523.03 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 53240102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).