4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one

C36H40F2N8O5 — CID 14350015

About 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one

4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one (PubChem CID 14350015) has the molecular formula C36H40F2N8O5 and a molecular weight of 702.76 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
• PubChem CID: 14350015
• Molecular Formula: C36H40F2N8O5
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.31
• IUPAC Name: 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
• SMILES: CCCOCCn1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C36H40F2N8O5/c1-2-18-48-19-17-46-35(47)45(26-41-46)30-6-4-28(5-7-30)42-13-15-43(16-14-42)29-8-10-31(11-9-29)49-21-32-22-50-36(51-32,23-44-25-39-24-40-44)33-12-3-27(37)20-34(33)38/h3-12,20,24-26,32H,2,13-19,21-23H2,1H3
• InChIKey: GXEACAJBKNXHFS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 113.93 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one (CID 14350015) is 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one is CCCOCCn1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is GXEACAJBKNXHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N8O5/c1-2-18-48-19-17-46-35(47)45(26-41-46)30-6-4-28(5-7-30)42-13-15-43(16-14-42)29-8-10-31(11-9-29)49-21-32-22-50-36(51-32,23-44-25-39-24-40-44)33-12-3-27(37)20-34(33)38/h3-12,20,24-26,32H,2,13-19,21-23H2,1H3.

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

4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 702.76 g/mol, XLogP of 4.00, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 14350015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).