2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone

C76H83F6N21O3 — CID 159837672

About 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone

2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 159837672) has the molecular formula C76H83F6N21O3 and a molecular weight of 1452.63 g/mol. Its IUPAC name is 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
• PubChem CID: 159837672
• Molecular Formula: C76H83F6N21O3
• Molecular Weight: 1452.63 g/mol
• Exact Mass: 1451.69
• IUPAC Name: 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(-c2nc(C3CCC(F)(F)CC3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.Cc1cc(-c2nc(C3CCCC(C)C3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.Cc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cn3)CC2)c1
• InChI: InChI=1S/C26H32FN7O.C25H28F3N7O.C25H23F2N7O/c1-18-5-3-6-21(15-18)25-30-24(20-7-8-22(27)19(2)16-20)31-34(25)17-23(35)32-11-13-33(14-12-32)26-28-9-4-10-29-26;1-17-15-19(3-4-20(17)26)22-31-23(18-5-7-25(27,28)8-6-18)35(32-22)16-21(36)33-11-13-34(14-12-33)24-29-9-2-10-30-24;1-17-8-9-28-22(14-17)32-10-12-33(13-11-32)23(35)16-34-25(21-7-6-20(27)15-29-21)30-24(31-34)18-2-4-19(26)5-3-18/h4,7-10,16,18,21H,3,5-6,11-15,17H2,1-2H3;2-4,9-10,15,18H,5-8,11-14,16H2,1H3;2-9,14-15H,10-13,16H2,1H3
• InChIKey: NOHCHUMRGKHMPE-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 240.12 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.63
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (CID 159837672) is 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is Cc1cc(-c2nc(C3CCC(F)(F)CC3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.Cc1cc(-c2nc(C3CCCC(C)C3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.Cc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cn3)CC2)c1.

What is the InChIKey of 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?

The InChIKey is NOHCHUMRGKHMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O.C25H28F3N7O.C25H23F2N7O/c1-18-5-3-6-21(15-18)25-30-24(20-7-8-22(27)19(2)16-20)31-34(25)17-23(35)32-11-13-33(14-12-32)26-28-9-4-10-29-26;1-17-15-19(3-4-20(17)26)22-31-23(18-5-7-25(27,28)8-6-18)35(32-22)16-21(36)33-11-13-34(14-12-33)24-29-9-2-10-30-24;1-17-8-9-28-22(14-17)32-10-12-33(13-11-32)23(35)16-34-25(21-7-6-20(27)15-29-21)30-24(31-34)18-2-4-19(26)5-3-18/h4,7-10,16,18,21H,3,5-6,11-15,17H2,1-2H3;2-4,9-10,15,18H,5-8,11-14,16H2,1H3;2-9,14-15H,10-13,16H2,1H3.

What are the key properties of 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?

2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 1452.63 g/mol, XLogP of 10.99, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4,4-difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 159837672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).