[1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

C29H34N4O5 — CID 46903173

IUPAC[1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H34N4O5/c1-37-24-14-12-20(13-15-24)25-16-26(27(34)18-32(25)28(35)21-8-4-2-5-9-21)33-17-23(30-31-33)19-38-29(36)22-10-6-3-7-11-22/h3,6-7,10-15,17,21,25-27,34H,2,4-5,8-9,16,18-19H2,1H3/t25-,26+,27+/m1/s1
InChIKeyAYTFKLBGOPEIAE-PVHODMMVSA-N
MW518.61 g/mol
LogP4.10
Rot. Bonds7

About [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903173) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46903173
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name[1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H34N4O5/c1-37-24-14-12-20(13-15-24)25-16-26(27(34)18-32(25)28(35)21-8-4-2-5-9-21)33-17-23(30-31-33)19-38-29(36)22-10-6-3-7-11-22/h3,6-7,10-15,17,21,25-27,34H,2,4-5,8-9,16,18-19H2,1H3/t25-,26+,27+/m1/s1
InChIKeyAYTFKLBGOPEIAE-PVHODMMVSA-N
XLogP4.10
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903173) is [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is COc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1.
What is the InChIKey of [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is AYTFKLBGOPEIAE-PVHODMMVSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-37-24-14-12-20(13-15-24)25-16-26(27(34)18-32(25)28(35)21-8-4-2-5-9-21)33-17-23(30-31-33)19-38-29(36)22-10-6-3-7-11-22/h3,6-7,10-15,17,21,25-27,34H,2,4-5,8-9,16,18-19H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 518.61 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-1-(cyclohexanecarbonyl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).