1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine

C29H28F2N6O5 — CID 14349856

About 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine

1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine (PubChem CID 14349856) has the molecular formula C29H28F2N6O5 and a molecular weight of 578.58 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine
• PubChem CID: 14349856
• Molecular Formula: C29H28F2N6O5
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine
• SMILES: O=[N+]([O-])c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1
• InChI: InChI=1S/C29H28F2N6O5/c30-21-1-10-27(28(31)15-21)29(18-36-20-32-19-33-36)41-17-26(42-29)16-40-25-8-6-23(7-9-25)35-13-11-34(12-14-35)22-2-4-24(5-3-22)37(38)39/h1-10,15,19-20,26H,11-14,16-18H2
• InChIKey: BUQUULNSKPEAHG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 108.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine?

The IUPAC name of 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine (CID 14349856) is 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine.

What is the SMILES notation for 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine?

The canonical SMILES for 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine?

The InChIKey is BUQUULNSKPEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O5/c30-21-1-10-27(28(31)15-21)29(18-36-20-32-19-33-36)41-17-26(42-29)16-40-25-8-6-23(7-9-25)35-13-11-34(12-14-35)22-2-4-24(5-3-22)37(38)39/h1-10,15,19-20,26H,11-14,16-18H2.

What are the key properties of 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine?

1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 578.58 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 14349856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).