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

C27H31FN4O3 — CID 46902565

IUPACcyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-35-22-13-9-19(10-14-22)24-15-26(33)25(17-31(24)27(34)20-5-3-2-4-6-20)32-16-23(29-30-32)18-7-11-21(28)12-8-18/h7-14,16,20,24-26,33H,2-6,15,17H2,1H3/t24-,25+,26+/m1/s1
InChIKeyBSYFUQNCCCAEFZ-ZNZIZOMTSA-N
MW478.57 g/mol
LogP4.55
Rot. Bonds5

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

cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 46902565) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID46902565
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Namecyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-35-22-13-9-19(10-14-22)24-15-26(33)25(17-31(24)27(34)20-5-3-2-4-6-20)32-16-23(29-30-32)18-7-11-21(28)12-8-18/h7-14,16,20,24-26,33H,2-6,15,17H2,1H3/t24-,25+,26+/m1/s1
InChIKeyBSYFUQNCCCAEFZ-ZNZIZOMTSA-N
XLogP4.55
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 75248187
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46903079
[(2R,4R,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 53245381
[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 156602455
(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
CID 53240100
1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
CID 53245327
[(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903194
[1-[(3S,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 53240102
[5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 75248182
[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902560
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone (CID 46902565) is cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone is COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is BSYFUQNCCCAEFZ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-35-22-13-9-19(10-14-22)24-15-26(33)25(17-31(24)27(34)20-5-3-2-4-6-20)32-16-23(29-30-32)18-7-11-21(28)12-8-18/h7-14,16,20,24-26,33H,2-6,15,17H2,1H3/t24-,25+,26+/m1/s1.
What are the key properties of cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 478.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46902565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).