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

C78H69F7N20O5 — CID 158434905

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

2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 158434905) has the molecular formula C78H69F7N20O5 and a molecular weight of 1499.53 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 158434905
• Molecular Formula: C78H69F7N20O5
• Molecular Weight: 1499.53 g/mol
• Exact Mass: 1498.56
• IUPAC Name: 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1.N#Cc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
• InChI: InChI=1S/C26H21F5N6O.C26H21F2N7O.C26H27N7O3/c27-20-5-1-17(2-6-20)24-33-25(18-3-7-21(28)8-4-18)37(34-24)16-23(38)36-13-11-35(12-14-36)22-15-19(9-10-32-22)26(29,30)31;27-21-5-1-19(2-6-21)25-31-26(20-3-7-22(28)8-4-20)35(32-25)17-24(36)34-13-11-33(12-14-34)23-15-18(16-29)9-10-30-23;1-35-21-8-4-19(5-9-21)24-29-25(20-6-10-22(36-2)11-7-20)33(30-24)18-23(34)31-14-16-32(17-15-31)26-27-12-3-13-28-26/h1-10,15H,11-14,16H2;1-10,15H,11-14,17H2;3-13H,14-18H2,1-2H3
• InChIKey: HCCLYVHTPVZFSX-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 256.59 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.53
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 158434905) is 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-c2nc(-c3ccc(OC)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1.N#Cc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.

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

The InChIKey is HCCLYVHTPVZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N6O.C26H21F2N7O.C26H27N7O3/c27-20-5-1-17(2-6-20)24-33-25(18-3-7-21(28)8-4-18)37(34-24)16-23(38)36-13-11-35(12-14-36)22-15-19(9-10-32-22)26(29,30)31;27-21-5-1-19(2-6-21)25-31-26(20-3-7-22(28)8-4-20)35(32-25)17-24(36)34-13-11-33(12-14-34)23-15-18(16-29)9-10-30-23;1-35-21-8-4-19(5-9-21)24-29-25(20-6-10-22(36-2)11-7-20)33(30-24)18-23(34)31-14-16-32(17-15-31)26-27-12-3-13-28-26/h1-10,15H,11-14,16H2;1-10,15H,11-14,17H2;3-13H,14-18H2,1-2H3.

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

2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1499.53 g/mol, XLogP of 10.93, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158434905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).