[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone

C26H28ClFN4O2 — CID 156602455

IUPAC[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClFN4O2/c27-20-10-6-18(7-11-20)23-14-24(25(33)16-31(23)26(34)19-4-2-1-3-5-19)32-15-22(29-30-32)17-8-12-21(28)13-9-17/h6-13,15,19,23-25,33H,1-5,14,16H2/t23-,24+,25+/m1/s1
InChIKeyMZZDRGHONQXDKX-DSITVLBTSA-N
MW482.99 g/mol
LogP5.19
Rot. Bonds4

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

[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone (PubChem CID 156602455) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
PubChem CID156602455
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Name[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClFN4O2/c27-20-10-6-18(7-11-20)23-14-24(25(33)16-31(23)26(34)19-4-2-1-3-5-19)32-15-22(29-30-32)17-8-12-21(28)13-9-17/h6-13,15,19,23-25,33H,1-5,14,16H2/t23-,24+,25+/m1/s1
InChIKeyMZZDRGHONQXDKX-DSITVLBTSA-N
XLogP5.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4R,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 53245381
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46903079
cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46902565
cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 75248187
[(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
1-[(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]hexan-1-one
CID 53245327
[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46903182
(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
CID 53240100
(2R,4S,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenyl-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 53245368
1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 100684120
(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902521

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone (CID 156602455) is [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone?
The InChIKey is MZZDRGHONQXDKX-DSITVLBTSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c27-20-10-6-18(7-11-20)23-14-24(25(33)16-31(23)26(34)19-4-2-1-3-5-19)32-15-22(29-30-32)17-8-12-21(28)13-9-17/h6-13,15,19,23-25,33H,1-5,14,16H2/t23-,24+,25+/m1/s1.
What are the key properties of [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone?
[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone has a molecular weight of 482.99 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 156602455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).