2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate

C79H68BrF9N18O5 — CID 159109838

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate (PubChem CID 159109838) has the molecular formula C79H68BrF9N18O5 and a molecular weight of 1600.42 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate
• PubChem CID: 159109838
• Molecular Formula: C79H68BrF9N18O5
• Molecular Weight: 1600.42 g/mol
• Exact Mass: 1598.47
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate
• SMILES: CCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncc(Br)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C30H28F2N4O3.C25H20F5N7O.C24H20BrF2N7O/c1-2-39-30(38)24-5-3-4-23(18-24)20-14-16-35(17-15-20)27(37)19-36-29(22-8-12-26(32)13-9-22)33-28(34-36)21-6-10-25(31)11-7-21;26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30;25-18-13-28-24(29-14-18)33-11-9-32(10-12-33)21(35)15-34-23(17-3-7-20(27)8-4-17)30-22(31-34)16-1-5-19(26)6-2-16/h3-13,18,20H,2,14-17,19H2,1H3;1-10H,11-15H2;1-8,13-14H,9-12,15H2
• InChIKey: KEISMQZNIMZHSO-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 237.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.42
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate (CID 159109838) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate is CCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncc(Br)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate?

The InChIKey is KEISMQZNIMZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3.C25H20F5N7O.C24H20BrF2N7O/c1-2-39-30(38)24-5-3-4-23(18-24)20-14-16-35(17-15-20)27(37)19-36-29(22-8-12-26(32)13-9-22)33-28(34-36)21-6-10-25(31)11-7-21;26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30;25-18-13-28-24(29-14-18)33-11-9-32(10-12-33)21(35)15-34-23(17-3-7-20(27)8-4-17)30-22(31-34)16-1-5-19(26)6-2-16/h3-13,18,20H,2,14-17,19H2,1H3;1-10H,11-15H2;1-8,13-14H,9-12,15H2.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate has a molecular weight of 1600.42 g/mol, XLogP of 13.31, 17 rotatable bonds, 0 hydrogen bond donors, and 20 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-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;ethyl 3-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 159109838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).