3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one

C27H32FN3O — CID 145005407

About 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 145005407) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
• PubChem CID: 145005407
• Molecular Formula: C27H32FN3O
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.25
• IUPAC Name: 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
• SMILES: [H]/N=C/c1cc(/C(C=C)=C/C)ccc1NCC1CC(C)N(C(=O)CCc2cccc(F)c2)C1
• InChI: InChI=1S/C27H32FN3O/c1-4-22(5-2)23-10-11-26(24(15-23)16-29)30-17-21-13-19(3)31(18-21)27(32)12-9-20-7-6-8-25(28)14-20/h4-8,10-11,14-16,19,21,29-30H,1,9,12-13,17-18H2,2-3H3/b22-5+,29-16+
• InChIKey: AQUOTSJWFYCOGT-LCJNFSEWSA-N
• XLogP: 5.69
• TPSA: 56.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one (CID 145005407) is 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one is [H]/N=C/c1cc(/C(C=C)=C/C)ccc1NCC1CC(C)N(C(=O)CCc2cccc(F)c2)C1.

What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?

The InChIKey is AQUOTSJWFYCOGT-LCJNFSEWSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-4-22(5-2)23-10-11-26(24(15-23)16-29)30-17-21-13-19(3)31(18-21)27(32)12-9-20-7-6-8-25(28)14-20/h4-8,10-11,14-16,19,21,29-30H,1,9,12-13,17-18H2,2-3H3/b22-5+,29-16+.

What are the key properties of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?

3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 433.57 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 145005407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).