cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone

C26H29FN4O2 — CID 46902539

IUPACcyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H29FN4O2/c27-21-13-11-18(12-14-21)22-16-31(29-28-22)24-17-30(26(33)20-9-5-2-6-10-20)23(15-25(24)32)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,16,20,23-25,32H,2,5-6,9-10,15,17H2/t23-,24+,25+/m1/s1
InChIKeyCINQELKUZLUFRY-DSITVLBTSA-N
MW448.54 g/mol
LogP4.54
Rot. Bonds4

About cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone

cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone (PubChem CID 46902539) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone
PubChem CID46902539
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Namecyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H29FN4O2/c27-21-13-11-18(12-14-21)22-16-31(29-28-22)24-17-30(26(33)20-9-5-2-6-10-20)23(15-25(24)32)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,16,20,23-25,32H,2,5-6,9-10,15,17H2/t23-,24+,25+/m1/s1
InChIKeyCINQELKUZLUFRY-DSITVLBTSA-N
XLogP4.54
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46902565
cyclohexyl-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903062
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903052
1-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903058
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903061
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)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902515
1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46902546
(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902582
1-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903059

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone (CID 46902539) is cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone is O=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1.
What is the InChIKey of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone?
The InChIKey is CINQELKUZLUFRY-DSITVLBTSA-N. The full InChI is InChI=1S/C26H29FN4O2/c27-21-13-11-18(12-14-21)22-16-31(29-28-22)24-17-30(26(33)20-9-5-2-6-10-20)23(15-25(24)32)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,16,20,23-25,32H,2,5-6,9-10,15,17H2/t23-,24+,25+/m1/s1.
What are the key properties of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone?
cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone has a molecular weight of 448.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46902539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).