2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C74H78FN21O5 — CID 158098641

About 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 158098641) has the molecular formula C74H78FN21O5 and a molecular weight of 1360.58 g/mol. Its IUPAC name is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 158098641
• Molecular Formula: C74H78FN21O5
• Molecular Weight: 1360.58 g/mol
• Exact Mass: 1359.65
• IUPAC Name: 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)nc3-c3ccccc3)CC2)ncn1.COc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)c(F)c1.O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C25H30FN7O2.C25H25N7O2.C24H23N7O/c1-35-19-8-9-20(21(26)16-19)23-29-24(18-6-3-2-4-7-18)33(30-23)17-22(34)31-12-14-32(15-13-31)25-27-10-5-11-28-25;1-34-22-16-21(26-18-27-22)30-12-14-31(15-13-30)23(33)17-32-25(20-10-6-3-7-11-20)28-24(29-32)19-8-4-2-5-9-19;32-21(29-14-16-30(17-15-29)24-25-12-7-13-26-24)18-31-23(20-10-5-2-6-11-20)27-22(28-31)19-8-3-1-4-9-19/h5,8-11,16,18H,2-4,6-7,12-15,17H2,1H3;2-11,16,18H,12-15,17H2,1H3;1-13H,14-18H2
• InChIKey: FOZAMTDUPAQETR-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 258.58 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.58
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 158098641) is 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)nc3-c3ccccc3)CC2)ncn1.COc1ccc(-c2nc(C3CCCCC3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)c(F)c1.O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is FOZAMTDUPAQETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2.C25H25N7O2.C24H23N7O/c1-35-19-8-9-20(21(26)16-19)23-29-24(18-6-3-2-4-7-18)33(30-23)17-22(34)31-12-14-32(15-13-31)25-27-10-5-11-28-25;1-34-22-16-21(26-18-27-22)30-12-14-31(15-13-30)23(33)17-32-25(20-10-6-3-7-11-20)28-24(29-32)19-8-4-2-5-9-19;32-21(29-14-16-30(17-15-29)24-25-12-7-13-26-24)18-31-23(20-10-5-2-6-11-20)27-22(28-31)19-8-3-1-4-9-19/h5,8-11,16,18H,2-4,6-7,12-15,17H2,1H3;2-11,16,18H,12-15,17H2,1H3;1-13H,14-18H2.

What are the key properties of 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1360.58 g/mol, XLogP of 8.79, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohexyl-3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158098641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).