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

C29H36N4O3 — CID 46902514

IUPAC[1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-21-12-14-23(15-13-21)26-16-27(28(34)19-32(26)17-22-8-4-2-5-9-22)33-18-25(30-31-33)20-36-29(35)24-10-6-3-7-11-24/h3,6-7,10-15,18,22,26-28,34H,2,4-5,8-9,16-17,19-20H2,1H3/t26-,27-,28-/m1/s1
InChIKeyKETKPRGXQREOJN-JCYYIGJDSA-N
MW488.63 g/mol
LogP4.87
Rot. Bonds7

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

[1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902514) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46902514
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name[1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-21-12-14-23(15-13-21)26-16-27(28(34)19-32(26)17-22-8-4-2-5-9-22)33-18-25(30-31-33)20-36-29(35)24-10-6-3-7-11-24/h3,6-7,10-15,18,22,26-28,34H,2,4-5,8-9,16-17,19-20H2,1H3/t26-,27-,28-/m1/s1
InChIKeyKETKPRGXQREOJN-JCYYIGJDSA-N
XLogP4.87
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46902514) is [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is Cc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1.
What is the InChIKey of [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is KETKPRGXQREOJN-JCYYIGJDSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-21-12-14-23(15-13-21)26-16-27(28(34)19-32(26)17-22-8-4-2-5-9-22)33-18-25(30-31-33)20-36-29(35)24-10-6-3-7-11-24/h3,6-7,10-15,18,22,26-28,34H,2,4-5,8-9,16-17,19-20H2,1H3/t26-,27-,28-/m1/s1.
What are the key properties of [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 488.63 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5R)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).