2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

C102H92ClF8N25O7 — CID 159748043

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 159748043) has the molecular formula C102H92ClF8N25O7 and a molecular weight of 1967.46 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 159748043
• Molecular Formula: C102H92ClF8N25O7
• Molecular Weight: 1967.46 g/mol
• Exact Mass: 1965.72
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1.COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.COc1cnnc(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(Cl)ccn2)CC1
• InChI: InChI=1S/C27H25F2N5O2.C25H21ClF2N6O.2C25H23F2N7O2/c1-36-24-4-2-3-23(17-24)32-13-15-33(16-14-32)25(35)18-34-27(20-7-11-22(29)12-8-20)30-26(31-34)19-5-9-21(28)10-6-19;26-19-9-10-29-22(15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-7-21(28)8-4-18)30-24(31-34)17-1-5-20(27)6-2-17;1-36-22-14-21(28-16-29-22)32-10-12-33(13-11-32)23(35)15-34-25(18-4-8-20(27)9-5-18)30-24(31-34)17-2-6-19(26)7-3-17;1-36-21-14-22(30-28-15-21)32-10-12-33(13-11-32)23(35)16-34-25(18-4-8-20(27)9-5-18)29-24(31-34)17-2-6-19(26)7-3-17/h2-12,17H,13-16,18H2,1H3;1-10,15H,11-14,16H2;2-9,14,16H,10-13,15H2,1H3;2-9,14-15H,10-13,16H2,1H3
• InChIKey: NDHKZCFXOPMQBD-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 309.18 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.46
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 159748043) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1.COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.COc1cnnc(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(Cl)ccn2)CC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is NDHKZCFXOPMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O2.C25H21ClF2N6O.2C25H23F2N7O2/c1-36-24-4-2-3-23(17-24)32-13-15-33(16-14-32)25(35)18-34-27(20-7-11-22(29)12-8-20)30-26(31-34)19-5-9-21(28)10-6-19;26-19-9-10-29-22(15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-7-21(28)8-4-18)30-24(31-34)17-1-5-20(27)6-2-17;1-36-22-14-21(28-16-29-22)32-10-12-33(13-11-32)23(35)15-34-25(18-4-8-20(27)9-5-18)30-24(31-34)17-2-6-19(26)7-3-17;1-36-21-14-22(30-28-15-21)32-10-12-33(13-11-32)23(35)16-34-25(18-4-8-20(27)9-5-18)29-24(31-34)17-2-6-19(26)7-3-17/h2-12,17H,13-16,18H2,1H3;1-10,15H,11-14,16H2;2-9,14,16H,10-13,15H2,1H3;2-9,14-15H,10-13,16H2,1H3.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 1967.46 g/mol, XLogP of 14.61, 23 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methoxypyridazin-3-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 159748043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).