4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine

C43H38F2N6O3 — CID 175031448

About 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine

4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine (PubChem CID 175031448) has the molecular formula C43H38F2N6O3 and a molecular weight of 724.81 g/mol. Its IUPAC name is 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine.

Molecular Properties

• Compound Name: 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine
• PubChem CID: 175031448
• Molecular Formula: C43H38F2N6O3
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.30
• IUPAC Name: 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine
• SMILES: Cc1cc(-c2ncccc2-c2ccc3ncn(CCN4CCOCC4)c3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc([N+](=O)[O-])c(F)c2)c1
• InChI: InChI=1S/C25H25FN4O.C18H13FN2O2/c1-18-15-20(4-6-22(18)26)25-21(3-2-8-27-25)19-5-7-23-24(16-19)30(17-28-23)10-9-29-11-13-31-14-12-29;1-12-4-2-5-14(10-12)18-15(6-3-9-20-18)13-7-8-17(21(22)23)16(19)11-13/h2-8,15-17H,9-14H2,1H3;2-11H,1H3
• InChIKey: KOFHNZRVXYXYBI-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine?

The IUPAC name of 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine (CID 175031448) is 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine.

What is the SMILES notation for 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine?

The canonical SMILES for 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine is Cc1cc(-c2ncccc2-c2ccc3ncn(CCN4CCOCC4)c3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc([N+](=O)[O-])c(F)c2)c1.

What is the InChIKey of 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine?

The InChIKey is KOFHNZRVXYXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O.C18H13FN2O2/c1-18-15-20(4-6-22(18)26)25-21(3-2-8-27-25)19-5-7-23-24(16-19)30(17-28-23)10-9-29-11-13-31-14-12-29;1-12-4-2-5-14(10-12)18-15(6-3-9-20-18)13-7-8-17(21(22)23)16(19)11-13/h2-8,15-17H,9-14H2,1H3;2-11H,1H3.

What are the key properties of 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine?

4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine has a molecular weight of 724.81 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]ethyl]morpholine;3-(3-fluoro-4-nitrophenyl)-2-(3-methylphenyl)pyridine is sourced from PubChem (CID 175031448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).