1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H36F2N4O5 — CID 58065145

About 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 58065145) has the molecular formula C35H36F2N4O5 and a molecular weight of 630.69 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 58065145
• Molecular Formula: C35H36F2N4O5
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.27
• IUPAC Name: 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CCNCC1
• InChI: InChI=1S/C35H36F2N4O5/c1-44-31-22-27-23(20-32(31)45-19-3-16-41-17-14-38-15-18-41)4-2-5-29(27)46-30-11-10-26(21-28(30)37)40-34(43)35(12-13-35)33(42)39-25-8-6-24(36)7-9-25/h2,4-11,20-22,38H,3,12-19H2,1H3,(H,39,42)(H,40,43)
• InChIKey: ISKZGRJGSIOXEZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 58065145) is 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CCNCC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ISKZGRJGSIOXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N4O5/c1-44-31-22-27-23(20-32(31)45-19-3-16-41-17-14-38-15-18-41)4-2-5-29(27)46-30-11-10-26(21-28(30)37)40-34(43)35(12-13-35)33(42)39-25-8-6-24(36)7-9-25/h2,4-11,20-22,38H,3,12-19H2,1H3,(H,39,42)(H,40,43).

What are the key properties of 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 630.69 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[7-methoxy-6-(3-piperazin-1-ylpropoxy)naphthalen-1-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 58065145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).