2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone

C29H28F2N4O2 — CID 123711839

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(CCc2ccccc2O)CC1
InChIInChI=1S/C29H28F2N4O2/c30-24-11-7-22(8-12-24)28-32-29(23-9-13-25(31)14-10-23)35(33-28)19-27(37)34-17-15-20(16-18-34)5-6-21-3-1-2-4-26(21)36/h1-4,7-14,20,36H,5-6,15-19H2
InChIKeyIOVZUUJMLYXAPO-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.47
Rot. Bonds7

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone (PubChem CID 123711839) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone
PubChem CID123711839
Molecular FormulaC29H28F2N4O2
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(CCc2ccccc2O)CC1
InChIInChI=1S/C29H28F2N4O2/c30-24-11-7-22(8-12-24)28-32-29(23-9-13-25(31)14-10-23)35(33-28)19-27(37)34-17-15-20(16-18-34)5-6-21-3-1-2-4-26(21)36/h1-4,7-14,20,36H,5-6,15-19H2
InChIKeyIOVZUUJMLYXAPO-UHFFFAOYSA-N
XLogP5.47
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71586023
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71586697
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone
CID 71586701
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 71586702
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71666852
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-hydroxy-1,3-dihydroisoindol-2-yl)ethanone
CID 89623121
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 89623202
1-[3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514385
2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol
CID 135842863
(5S)-7-(3-fluorobenzyl)-3-(4-hydroxybenzyl)-5-methyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-6(5H)-one
CID 163307653
(5S)-7-(3-fluorobenzyl)-3-[2-(4-hydroxyphenyl)ethyl]-5-methyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-6(5H)-one
CID 163309595
(5S)-7-(3-fluorobenzyl)-3-[2-(2-hydroxyphenyl)ethyl]-5-methyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-6(5H)-one
CID 163315914

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone (CID 123711839) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(CCc2ccccc2O)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is IOVZUUJMLYXAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c30-24-11-7-22(8-12-24)28-32-29(23-9-13-25(31)14-10-23)35(33-28)19-27(37)34-17-15-20(16-18-34)5-6-21-3-1-2-4-26(21)36/h1-4,7-14,20,36H,5-6,15-19H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 502.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123711839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).