4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C115H120F8N34O5 — CID 157354093

About 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 157354093) has the molecular formula C115H120F8N34O5 and a molecular weight of 2210.44 g/mol. Its IUPAC name is 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 157354093
• Molecular Formula: C115H120F8N34O5
• Molecular Weight: 2210.44 g/mol
• Exact Mass: 2209.01
• IUPAC Name: 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
• SMILES: CCN(CC)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1.CN1CCC(Nc2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)ncn2)CC1.CN1CCN(c2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)ncn2)CC1=O.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1
• InChI: InChI=1S/C30H33F2N9O.C29H29F2N9O2.C28H28F2N8O.C28H30F2N8O/c1-38-12-10-25(11-13-38)35-26-18-27(34-20-33-26)39-14-16-40(17-15-39)28(42)19-41-30(22-4-8-24(32)9-5-22)36-29(37-41)21-2-6-23(31)7-3-21;1-36-10-11-39(17-26(36)41)25-16-24(32-19-33-25)37-12-14-38(15-13-37)27(42)18-40-29(21-4-8-23(31)9-5-21)34-28(35-40)20-2-6-22(30)7-3-20;29-22-7-3-20(4-8-22)27-33-28(21-5-9-23(30)10-6-21)38(34-27)18-26(39)37-15-13-36(14-16-37)25-17-24(31-19-32-25)35-11-1-2-12-35;1-3-35(4-2)24-17-25(32-19-31-24)36-13-15-37(16-14-36)26(39)18-38-28(21-7-11-23(30)12-8-21)33-27(34-38)20-5-9-22(29)10-6-20/h2-9,18,20,25H,10-17,19H2,1H3,(H,33,34,35);2-9,16,19H,10-15,17-18H2,1H3;3-10,17,19H,1-2,11-16,18H2;5-12,17,19H,3-4,13-16,18H2,1-2H3
• InChIKey: BHWJGENJHPSUPR-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 365.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.44
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 157354093) is 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is CCN(CC)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1.CN1CCC(Nc2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)ncn2)CC1.CN1CCN(c2cc(N3CCN(C(=O)Cn4nc(-c5ccc(F)cc5)nc4-c4ccc(F)cc4)CC3)ncn2)CC1=O.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1.

What is the InChIKey of 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is BHWJGENJHPSUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O.C29H29F2N9O2.C28H28F2N8O.C28H30F2N8O/c1-38-12-10-25(11-13-38)35-26-18-27(34-20-33-26)39-14-16-40(17-15-39)28(42)19-41-30(22-4-8-24(32)9-5-22)36-29(37-41)21-2-6-23(31)7-3-21;1-36-10-11-39(17-26(36)41)25-16-24(32-19-33-25)37-12-14-38(15-13-37)27(42)18-40-29(21-4-8-23(31)9-5-21)34-28(35-40)20-2-6-22(30)7-3-20;29-22-7-3-20(4-8-22)27-33-28(21-5-9-23(30)10-6-21)38(34-27)18-26(39)37-15-13-36(14-16-37)25-17-24(31-19-32-25)35-11-1-2-12-35;1-3-35(4-2)24-17-25(32-19-31-24)36-13-15-37(16-14-36)26(39)18-38-28(21-7-11-23(30)12-8-21)33-27(34-38)20-5-9-22(29)10-6-20/h2-9,18,20,25H,10-17,19H2,1H3,(H,33,34,35);2-9,16,19H,10-15,17-18H2,1H3;3-10,17,19H,1-2,11-16,18H2;5-12,17,19H,3-4,13-16,18H2,1-2H3.

What are the key properties of 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 2210.44 g/mol, XLogP of 13.35, 27 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(diethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 157354093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).