2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide

C35H36F4N4O4 — CID 90646920

About 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide

2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide (PubChem CID 90646920) has the molecular formula C35H36F4N4O4 and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide
• PubChem CID: 90646920
• Molecular Formula: C35H36F4N4O4
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.27
• IUPAC Name: 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C(\C)c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C35H36F4N4O4/c1-23(25-8-10-26(11-9-25)35(37,38)39)41-42-34(44)20-24-7-12-31(28(36)19-24)47-30-13-14-40-29-22-33(32(45-2)21-27(29)30)46-18-6-17-43-15-4-3-5-16-43/h7-14,19,21-22H,3-6,15-18,20H2,1-2H3,(H,42,44)/b41-23+
• InChIKey: OAZGFRFNDUWGJE-WSBIKYRQSA-N
• XLogP: 7.53
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide?

The IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide (CID 90646920) is 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide?

The canonical SMILES for 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide is COc1cc2c(Oc3ccc(CC(=O)N/N=C(\C)c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide?

The InChIKey is OAZGFRFNDUWGJE-WSBIKYRQSA-N. The full InChI is InChI=1S/C35H36F4N4O4/c1-23(25-8-10-26(11-9-25)35(37,38)39)41-42-34(44)20-24-7-12-31(28(36)19-24)47-30-13-14-40-29-22-33(32(45-2)21-27(29)30)46-18-6-17-43-15-4-3-5-16-43/h7-14,19,21-22H,3-6,15-18,20H2,1-2H3,(H,42,44)/b41-23+.

What are the key properties of 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide?

2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide has a molecular weight of 652.69 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 90646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).