[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone

C23H29ClN4O2 — CID 46903201

IUPAC[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c24-18-10-8-16(9-11-18)20-12-22(29)21(28-13-19(25-26-28)15-6-7-15)14-27(20)23(30)17-4-2-1-3-5-17/h8-11,13,15,17,20-22,29H,1-7,12,14H2/t20-,21-,22-/m1/s1
InChIKeyUPTKYDALLYJZND-YPAWHYETSA-N
MW428.96 g/mol
LogP4.26
Rot. Bonds4

About [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone

[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone (PubChem CID 46903201) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
PubChem CID46903201
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c24-18-10-8-16(9-11-18)20-12-22(29)21(28-13-19(25-26-28)15-6-7-15)14-27(20)23(30)17-4-2-1-3-5-17/h8-11,13,15,17,20-22,29H,1-7,12,14H2/t20-,21-,22-/m1/s1
InChIKeyUPTKYDALLYJZND-YPAWHYETSA-N
XLogP4.26
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903062
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903052
1-[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]hexan-1-one
CID 46903166
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903191
(3R,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-3-ol
CID 46902523
1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46902546
1-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903059
cyclohexyl-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903153
cyclohexyl-[(2R,4S,5S)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903163
(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902521
(3R,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
CID 46902524
cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46902539

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone (CID 46903201) is [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone?
The InChIKey is UPTKYDALLYJZND-YPAWHYETSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c24-18-10-8-16(9-11-18)20-12-22(29)21(28-13-19(25-26-28)15-6-7-15)14-27(20)23(30)17-4-2-1-3-5-17/h8-11,13,15,17,20-22,29H,1-7,12,14H2/t20-,21-,22-/m1/s1.
What are the key properties of [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone?
[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone has a molecular weight of 428.96 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 46903201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).