2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile

C136H151BrCl3N15O10 — CID 159528981

IUPAC2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4cn[nH]c4)c3C#N)c(Br)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4cncnc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CCc1cccc(Oc2ccc(C(=O)CC3CC(C)(C)NC(C)(C)C3)cc2Cl)c1C#N.Cc1cc(C(=O)CC2CC(C)(C)NC(C)(C)C2)ccc1Oc1cccc(CC#N)c1
InChIInChI=1S/C29H30ClN3O2.C28H29ClN4O2.C27H29BrN4O2.C26H31ClN2O2.C26H32N2O2/c1-28(2)16-19(17-29(3,4)33-28)14-25(34)21-8-9-27(24(30)15-21)35-26-7-5-6-22(23(26)18-31)20-10-12-32-13-11-20;1-27(2)12-18(13-28(3,4)33-27)10-24(34)19-8-9-26(23(29)11-19)35-25-7-5-6-21(22(25)14-30)20-15-31-17-32-16-20;1-26(2)12-17(13-27(3,4)32-26)10-23(33)18-8-9-25(22(28)11-18)34-24-7-5-6-20(21(24)14-29)19-15-30-31-16-19;1-6-18-8-7-9-23(20(18)16-28)31-24-11-10-19(13-21(24)27)22(30)12-17-14-25(2,3)29-26(4,5)15-17;1-18-13-21(23(29)15-20-16-25(2,3)28-26(4,5)17-20)9-10-24(18)30-22-8-6-7-19(14-22)11-12-27/h5-13,15,19,33H,14,16-17H2,1-4H3;5-9,11,15-18,33H,10,12-13H2,1-4H3;5-9,11,15-17,32H,10,12-13H2,1-4H3,(H,30,31);7-11,13,17,29H,6,12,14-15H2,1-5H3;6-10,13-14,20,28H,11,15-17H2,1-5H3
InChIKeyMCTBKIMGODQVFU-UHFFFAOYSA-N
MW2342.06 g/mol
LogP33.10
Rot. Bonds30

About 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile

2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile (PubChem CID 159528981) has the molecular formula C136H151BrCl3N15O10 and a molecular weight of 2342.06 g/mol. Its IUPAC name is 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile
PubChem CID159528981
Molecular FormulaC136H151BrCl3N15O10
Molecular Weight2342.06 g/mol
Exact Mass2338.00
IUPAC Name2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4cn[nH]c4)c3C#N)c(Br)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4cncnc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CCc1cccc(Oc2ccc(C(=O)CC3CC(C)(C)NC(C)(C)C3)cc2Cl)c1C#N.Cc1cc(C(=O)CC2CC(C)(C)NC(C)(C)C2)ccc1Oc1cccc(CC#N)c1
InChIInChI=1S/C29H30ClN3O2.C28H29ClN4O2.C27H29BrN4O2.C26H31ClN2O2.C26H32N2O2/c1-28(2)16-19(17-29(3,4)33-28)14-25(34)21-8-9-27(24(30)15-21)35-26-7-5-6-22(23(26)18-31)20-10-12-32-13-11-20;1-27(2)12-18(13-28(3,4)33-27)10-24(34)19-8-9-26(23(29)11-19)35-25-7-5-6-21(22(25)14-30)20-15-31-17-32-16-20;1-26(2)12-17(13-27(3,4)32-26)10-23(33)18-8-9-25(22(28)11-18)34-24-7-5-6-20(21(24)14-29)19-15-30-31-16-19;1-6-18-8-7-9-23(20(18)16-28)31-24-11-10-19(13-21(24)27)22(30)12-17-14-25(2,3)29-26(4,5)15-17;1-18-13-21(23(29)15-20-16-25(2,3)28-26(4,5)17-20)9-10-24(18)30-22-8-6-7-19(14-22)11-12-27/h5-13,15,19,33H,14,16-17H2,1-4H3;5-9,11,15-18,33H,10,12-13H2,1-4H3;5-9,11,15-17,32H,10,12-13H2,1-4H3,(H,30,31);7-11,13,17,29H,6,12,14-15H2,1-5H3;6-10,13-14,20,28H,11,15-17H2,1-5H3
InChIKeyMCTBKIMGODQVFU-UHFFFAOYSA-N
XLogP33.10
TPSA377.95 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002342.06
LogP ≤ 533.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile (CID 159528981) is 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile is CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4cn[nH]c4)c3C#N)c(Br)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4cncnc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CCc1cccc(Oc2ccc(C(=O)CC3CC(C)(C)NC(C)(C)C3)cc2Cl)c1C#N.Cc1cc(C(=O)CC2CC(C)(C)NC(C)(C)C2)ccc1Oc1cccc(CC#N)c1.
What is the InChIKey of 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile?
The InChIKey is MCTBKIMGODQVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2.C28H29ClN4O2.C27H29BrN4O2.C26H31ClN2O2.C26H32N2O2/c1-28(2)16-19(17-29(3,4)33-28)14-25(34)21-8-9-27(24(30)15-21)35-26-7-5-6-22(23(26)18-31)20-10-12-32-13-11-20;1-27(2)12-18(13-28(3,4)33-27)10-24(34)19-8-9-26(23(29)11-19)35-25-7-5-6-21(22(25)14-30)20-15-31-17-32-16-20;1-26(2)12-17(13-27(3,4)32-26)10-23(33)18-8-9-25(22(28)11-18)34-24-7-5-6-20(21(24)14-29)19-15-30-31-16-19;1-6-18-8-7-9-23(20(18)16-28)31-24-11-10-19(13-21(24)27)22(30)12-17-14-25(2,3)29-26(4,5)15-17;1-18-13-21(23(29)15-20-16-25(2,3)28-26(4,5)17-20)9-10-24(18)30-22-8-6-7-19(14-22)11-12-27/h5-13,15,19,33H,14,16-17H2,1-4H3;5-9,11,15-18,33H,10,12-13H2,1-4H3;5-9,11,15-17,32H,10,12-13H2,1-4H3,(H,30,31);7-11,13,17,29H,6,12,14-15H2,1-5H3;6-10,13-14,20,28H,11,15-17H2,1-5H3.
What are the key properties of 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile?
2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile has a molecular weight of 2342.06 g/mol, XLogP of 33.10, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile is sourced from PubChem (CID 159528981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).