1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone

C90H92F6N26O7 — CID 157409678

About 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 157409678) has the molecular formula C90H92F6N26O7 and a molecular weight of 1763.89 g/mol. Its IUPAC name is 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 157409678
• Molecular Formula: C90H92F6N26O7
• Molecular Weight: 1763.89 g/mol
• Exact Mass: 1762.75
• IUPAC Name: 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(CCCN3CCNC3=O)ncn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(OCCCN3CCOCC3)ncn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(OCCn3ccnc3)ncn2)CC1
• InChI: InChI=1S/C31H34F2N8O3.C30H31F2N9O2.C29H27F2N9O2/c32-25-6-2-23(3-7-25)30-36-31(24-4-8-26(33)9-5-24)41(37-30)21-29(42)40-13-11-39(12-14-40)27-20-28(35-22-34-27)44-17-1-10-38-15-18-43-19-16-38;31-23-7-3-21(4-8-23)28-36-29(22-5-9-24(32)10-6-22)41(37-28)19-27(42)39-16-14-38(15-17-39)26-18-25(34-20-35-26)2-1-12-40-13-11-33-30(40)43;30-23-5-1-21(2-6-23)28-35-29(22-3-7-24(31)8-4-22)40(36-28)18-27(41)39-13-11-38(12-14-39)25-17-26(34-19-33-25)42-16-15-37-10-9-32-20-37/h2-9,20,22H,1,10-19,21H2;3-10,18,20H,1-2,11-17,19H2,(H,33,43);1-10,17,19-20H,11-16,18H2
• InChIKey: BOCZDZLJZRZACD-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 321.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.89
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 157409678) is 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(CCCN3CCNC3=O)ncn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(OCCCN3CCOCC3)ncn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(OCCn3ccnc3)ncn2)CC1.

What is the InChIKey of 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is BOCZDZLJZRZACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N8O3.C30H31F2N9O2.C29H27F2N9O2/c32-25-6-2-23(3-7-25)30-36-31(24-4-8-26(33)9-5-24)41(37-30)21-29(42)40-13-11-39(12-14-40)27-20-28(35-22-34-27)44-17-1-10-38-15-18-43-19-16-38;31-23-7-3-21(4-8-23)28-36-29(22-5-9-24(32)10-6-22)41(37-28)19-27(42)39-16-14-38(15-17-39)26-18-25(34-20-35-26)2-1-12-40-13-11-33-30(40)43;30-23-5-1-21(2-6-23)28-35-29(22-3-7-24(31)8-4-22)40(36-28)18-27(41)39-13-11-38(12-14-39)25-17-26(34-19-33-25)42-16-15-37-10-9-32-20-37/h2-9,20,22H,1,10-19,21H2;3-10,18,20H,1-2,11-17,19H2,(H,33,43);1-10,17,19-20H,11-16,18H2.

What are the key properties of 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?

1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 1763.89 g/mol, XLogP of 9.42, 28 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyrimidin-4-yl]propyl]imidazolidin-2-one;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 157409678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).