N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide

C33H34F2N4O5 — CID 135350119

About N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide

N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide (PubChem CID 135350119) has the molecular formula C33H34F2N4O5 and a molecular weight of 604.65 g/mol. Its IUPAC name is N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
• PubChem CID: 135350119
• Molecular Formula: C33H34F2N4O5
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.25
• IUPAC Name: N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
• SMILES: COc1c(OCC2CCN(C)CC2)ccc2c(Oc3ccc(NC(=O)C(=O)NCCc4ccc(F)cc4)cc3F)ccnc12
• InChI: InChI=1S/C33H34F2N4O5/c1-39-17-13-22(14-18-39)20-43-29-10-8-25-27(12-16-36-30(25)31(29)42-2)44-28-9-7-24(19-26(28)35)38-33(41)32(40)37-15-11-21-3-5-23(34)6-4-21/h3-10,12,16,19,22H,11,13-15,17-18,20H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: CSXLEKHJQODKGQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?

The IUPAC name of N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide (CID 135350119) is N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide.

What is the SMILES notation for N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?

The canonical SMILES for N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide is COc1c(OCC2CCN(C)CC2)ccc2c(Oc3ccc(NC(=O)C(=O)NCCc4ccc(F)cc4)cc3F)ccnc12.

What is the InChIKey of N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?

The InChIKey is CSXLEKHJQODKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O5/c1-39-17-13-22(14-18-39)20-43-29-10-8-25-27(12-16-36-30(25)31(29)42-2)44-28-9-7-24(19-26(28)35)38-33(41)32(40)37-15-11-21-3-5-23(34)6-4-21/h3-10,12,16,19,22H,11,13-15,17-18,20H2,1-2H3,(H,37,40)(H,38,41).

What are the key properties of N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?

N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide has a molecular weight of 604.65 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide is sourced from PubChem (CID 135350119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).