[1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate

C28H33ClN4O3 — CID 46902522

IUPAC[1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(CC3CCCCC3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C28H33ClN4O3/c29-23-13-11-21(12-14-23)25-15-26(27(34)18-32(25)16-20-7-3-1-4-8-20)33-17-24(30-31-33)19-36-28(35)22-9-5-2-6-10-22/h2,5-6,9-14,17,20,25-27,34H,1,3-4,7-8,15-16,18-19H2/t25-,26-,27-/m1/s1
InChIKeyOLUKHOPUUWMDEI-ZONZVBGPSA-N
MW509.05 g/mol
LogP5.22
Rot. Bonds7

About [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902522) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46902522
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name[1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(CC3CCCCC3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C28H33ClN4O3/c29-23-13-11-21(12-14-23)25-15-26(27(34)18-32(25)16-20-7-3-1-4-8-20)33-17-24(30-31-33)19-36-28(35)22-9-5-2-6-10-22/h2,5-6,9-14,17,20,25-27,34H,1,3-4,7-8,15-16,18-19H2/t25-,26-,27-/m1/s1
InChIKeyOLUKHOPUUWMDEI-ZONZVBGPSA-N
XLogP5.22
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.22
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)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46902522) is [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn([C@@H]2C[C@H](c3ccc(Cl)cc3)N(CC3CCCCC3)C[C@H]2O)nn1)c1ccccc1.
What is the InChIKey of [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is OLUKHOPUUWMDEI-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-23-13-11-21(12-14-23)25-15-26(27(34)18-32(25)16-20-7-3-1-4-8-20)33-17-24(30-31-33)19-36-28(35)22-9-5-2-6-10-22/h2,5-6,9-14,17,20,25-27,34H,1,3-4,7-8,15-16,18-19H2/t25-,26-,27-/m1/s1.
What are the key properties of [1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5R)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 509.05 g/mol, XLogP of 5.22, 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)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).