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

C27H31FN4O2 — CID 46903191

IUPACcyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
SMILESCc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C27H31FN4O2/c1-18-7-9-20(10-8-18)24-15-26(33)25(17-31(24)27(34)21-5-3-2-4-6-21)32-16-23(29-30-32)19-11-13-22(28)14-12-19/h7-14,16,21,24-26,33H,2-6,15,17H2,1H3/t24-,25-,26-/m1/s1
InChIKeyYLIOEQDFZDYCQQ-TWJOJJKGSA-N
MW462.57 g/mol
LogP4.85
Rot. Bonds4

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

cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone (PubChem CID 46903191) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
PubChem CID46903191
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Namecyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
SMILESCc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C27H31FN4O2/c1-18-7-9-20(10-8-18)24-15-26(33)25(17-31(24)27(34)21-5-3-2-4-6-21)32-16-23(29-30-32)19-11-13-22(28)14-12-19/h7-14,16,21,24-26,33H,2-6,15,17H2,1H3/t24-,25-,26-/m1/s1
InChIKeyYLIOEQDFZDYCQQ-TWJOJJKGSA-N
XLogP4.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.85
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
(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
cyclohexyl-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903153

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone (CID 46903191) is cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone is Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone?
The InChIKey is YLIOEQDFZDYCQQ-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18-7-9-20(10-8-18)24-15-26(33)25(17-31(24)27(34)21-5-3-2-4-6-21)32-16-23(29-30-32)19-11-13-22(28)14-12-19/h7-14,16,21,24-26,33H,2-6,15,17H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone?
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone has a molecular weight of 462.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46903191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).