N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide

C35H34F2N4O5 — CID 162650256

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide (PubChem CID 162650256) has the molecular formula C35H34F2N4O5 and a molecular weight of 628.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide
• PubChem CID: 162650256
• Molecular Formula: C35H34F2N4O5
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.25
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Cc4ncc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C35H34F2N4O5/c1-43-31-19-26-28(20-32(31)44-17-5-16-41-14-3-2-4-15-41)38-13-12-29(26)45-30-11-10-25(18-27(30)37)40-34(42)21-35-39-22-33(46-35)23-6-8-24(36)9-7-23/h6-13,18-20,22H,2-5,14-17,21H2,1H3,(H,40,42)
• InChIKey: VPHMYUWBRQLWQL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 98.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide (CID 162650256) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide is COc1cc2c(Oc3ccc(NC(=O)Cc4ncc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

The InChIKey is VPHMYUWBRQLWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O5/c1-43-31-19-26-28(20-32(31)44-17-5-16-41-14-3-2-4-15-41)38-13-12-29(26)45-30-11-10-25(18-27(30)37)40-34(42)21-35-39-22-33(46-35)23-6-8-24(36)9-7-23/h6-13,18-20,22H,2-5,14-17,21H2,1H3,(H,40,42).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide has a molecular weight of 628.68 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide is sourced from PubChem (CID 162650256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).