2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C28H26F4N6O — CID 16728406

About 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 16728406) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 16728406
• Molecular Formula: C28H26F4N6O
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(CN1CCN(c2ccc(/N=C/c3ccc(F)cc3)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H26F4N6O/c29-21-3-1-20(2-4-21)15-34-23-6-8-27(26(32)14-23)37-11-9-36(10-12-37)16-28(39,17-38-19-33-18-35-38)24-7-5-22(30)13-25(24)31/h1-8,13-15,18-19,39H,9-12,16-17H2/b34-15+
• InChIKey: BFNLWUSNHJJGMK-PUHLOBNQSA-N
• XLogP: 4.30
• TPSA: 69.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 16728406) is 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(c2ccc(/N=C/c3ccc(F)cc3)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is BFNLWUSNHJJGMK-PUHLOBNQSA-N. The full InChI is InChI=1S/C28H26F4N6O/c29-21-3-1-20(2-4-21)15-34-23-6-8-27(26(32)14-23)37-11-9-36(10-12-37)16-28(39,17-38-19-33-18-35-38)24-7-5-22(30)13-25(24)31/h1-8,13-15,18-19,39H,9-12,16-17H2/b34-15+.

What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 538.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 16728406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).