3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide

C32H25F2N3O4 — CID 145374278

About 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide

3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide (PubChem CID 145374278) has the molecular formula C32H25F2N3O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide
• PubChem CID: 145374278
• Molecular Formula: C32H25F2N3O4
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.18
• IUPAC Name: 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide
• SMILES: COC1CC(NC(=O)c2ccc(C)c(-c3ccc4oc(-c5ccc(F)cc5)c(C=O)c4c3F)c2)(c2ncccn2)C1
• InChI: InChI=1S/C32H25F2N3O4/c1-18-4-5-20(30(39)37-32(15-22(16-32)40-2)31-35-12-3-13-36-31)14-24(18)23-10-11-26-27(28(23)34)25(17-38)29(41-26)19-6-8-21(33)9-7-19/h3-14,17,22H,15-16H2,1-2H3,(H,37,39)
• InChIKey: RIEMAKJVIDSINC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide?

The IUPAC name of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide (CID 145374278) is 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide.

What is the SMILES notation for 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide?

The canonical SMILES for 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide is COC1CC(NC(=O)c2ccc(C)c(-c3ccc4oc(-c5ccc(F)cc5)c(C=O)c4c3F)c2)(c2ncccn2)C1.

What is the InChIKey of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide?

The InChIKey is RIEMAKJVIDSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N3O4/c1-18-4-5-20(30(39)37-32(15-22(16-32)40-2)31-35-12-3-13-36-31)14-24(18)23-10-11-26-27(28(23)34)25(17-38)29(41-26)19-6-8-21(33)9-7-19/h3-14,17,22H,15-16H2,1-2H3,(H,37,39).

What are the key properties of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide?

3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide has a molecular weight of 553.57 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide is sourced from PubChem (CID 145374278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).