N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C34H36F2N4O5 — CID 59791979

About N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 59791979) has the molecular formula C34H36F2N4O5 and a molecular weight of 618.68 g/mol. Its IUPAC name is N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 59791979
• Molecular Formula: C34H36F2N4O5
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.27
• IUPAC Name: N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCCN1CCCCC1
• InChI: InChI=1S/C34H36F2N4O5/c1-43-31-21-26-28(22-32(31)44-18-6-5-17-40-15-3-2-4-16-40)37-14-13-29(26)45-30-12-11-25(20-27(30)36)38-34(42)39-33(41)19-23-7-9-24(35)10-8-23/h7-14,20-22H,2-6,15-19H2,1H3,(H2,38,39,41,42)
• InChIKey: ACZWWLHHQSTAGP-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 59791979) is N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCCN1CCCCC1.

What is the InChIKey of N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is ACZWWLHHQSTAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O5/c1-43-31-21-26-28(22-32(31)44-18-6-5-17-40-15-3-2-4-16-40)37-14-13-29(26)45-30-12-11-25(20-27(30)36)38-34(42)39-33(41)19-23-7-9-24(35)10-8-23/h7-14,20-22H,2-6,15-19H2,1H3,(H2,38,39,41,42).

What are the key properties of N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 618.68 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 59791979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).