1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H39F2N3O5 — CID 123763187

About 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 123763187) has the molecular formula C35H39F2N3O5 and a molecular weight of 619.71 g/mol. Its IUPAC name is 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 123763187
• Molecular Formula: C35H39F2N3O5
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.29
• IUPAC Name: 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCCC=CC=C(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OC)c(OCCCN)cc1C
• InChI: InChI=1S/C35H39F2N3O5/c1-4-5-6-7-9-29(27-22-31(43-3)32(20-23(27)2)44-19-8-18-38)45-30-15-14-26(21-28(30)37)40-34(42)35(16-17-35)33(41)39-25-12-10-24(36)11-13-25/h6-7,9-15,20-22H,4-5,8,16-19,38H2,1-3H3,(H,39,41)(H,40,42)
• InChIKey: XUNHBSBTRWXYOB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 111.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 123763187) is 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCCC=CC=C(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OC)c(OCCCN)cc1C.

What is the InChIKey of 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XUNHBSBTRWXYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O5/c1-4-5-6-7-9-29(27-22-31(43-3)32(20-23(27)2)44-19-8-18-38)45-30-15-14-26(21-28(30)37)40-34(42)35(16-17-35)33(41)39-25-12-10-24(36)11-13-25/h6-7,9-15,20-22H,4-5,8,16-19,38H2,1-3H3,(H,39,41)(H,40,42).

What are the key properties of 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 619.71 g/mol, XLogP of 7.14, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 123763187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).