6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C84H84F3N19O10 — CID 160787591

About 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 160787591) has the molecular formula C84H84F3N19O10 and a molecular weight of 1576.71 g/mol. Its IUPAC name is 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 160787591
• Molecular Formula: C84H84F3N19O10
• Molecular Weight: 1576.71 g/mol
• Exact Mass: 1575.66
• IUPAC Name: 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C#N)cn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4cccc(OC)n4)CC3)n2)cc1
• InChI: InChI=1S/C28H27F3N6O3.C28H27N7O3.C28H30N6O4/c1-39-22-8-3-19(4-9-22)26-33-27(20-5-10-23(40-2)11-6-20)37(34-26)18-25(38)36-15-13-35(14-16-36)24-12-7-21(17-32-24)28(29,30)31;1-37-23-8-4-21(5-9-23)27-31-28(22-6-10-24(38-2)11-7-22)35(32-27)19-26(36)34-15-13-33(14-16-34)25-12-3-20(17-29)18-30-25;1-36-22-11-7-20(8-12-22)27-30-28(21-9-13-23(37-2)14-10-21)34(31-27)19-26(35)33-17-15-32(16-18-33)24-5-4-6-25(29-24)38-3/h3-12,17H,13-16,18H2,1-2H3;3-12,18H,13-16,19H2,1-2H3;4-14H,15-19H2,1-3H3
• InChIKey: SBKILCOUWZLJGA-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 289.85 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.71
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 160787591) is 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C#N)cn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4cccc(OC)n4)CC3)n2)cc1.

What is the InChIKey of 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is SBKILCOUWZLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3.C28H27N7O3.C28H30N6O4/c1-39-22-8-3-19(4-9-22)26-33-27(20-5-10-23(40-2)11-6-20)37(34-26)18-25(38)36-15-13-35(14-16-36)24-12-7-21(17-32-24)28(29,30)31;1-37-23-8-4-21(5-9-23)27-31-28(22-6-10-24(38-2)11-7-22)35(32-27)19-26(36)34-15-13-33(14-16-34)25-12-3-20(17-29)18-30-25;1-36-22-11-7-20(8-12-22)27-30-28(21-9-13-23(37-2)14-10-21)34(31-27)19-26(35)33-17-15-32(16-18-33)24-5-4-6-25(29-24)38-3/h3-12,17H,13-16,18H2,1-2H3;3-12,18H,13-16,19H2,1-2H3;4-14H,15-19H2,1-3H3.

What are the key properties of 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?

6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 1576.71 g/mol, XLogP of 11.02, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 160787591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).