N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide

C32H32F2N4O5 — CID 118612189

About N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide (PubChem CID 118612189) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
• PubChem CID: 118612189
• Molecular Formula: C32H32F2N4O5
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.23
• IUPAC Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C(=O)NCc4ccc(CF)cc4)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C32H32F2N4O5/c1-41-29-15-24-26(16-30(29)42-19-22-8-11-35-12-9-22)36-13-10-27(24)43-28-7-6-23(14-25(28)34)38-32(40)31(39)37-18-21-4-2-20(17-33)3-5-21/h2-7,10,13-16,22,35H,8-9,11-12,17-19H2,1H3,(H,37,39)(H,38,40)
• InChIKey: PPKJKVAGBYPHSU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
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-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide?

The IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide (CID 118612189) is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide.

What is the SMILES notation for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide?

The canonical SMILES for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide is COc1cc2c(Oc3ccc(NC(=O)C(=O)NCc4ccc(CF)cc4)cc3F)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide?

The InChIKey is PPKJKVAGBYPHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-41-29-15-24-26(16-30(29)42-19-22-8-11-35-12-9-22)36-13-10-27(24)43-28-7-6-23(14-25(28)34)38-32(40)31(39)37-18-21-4-2-20(17-33)3-5-21/h2-7,10,13-16,22,35H,8-9,11-12,17-19H2,1H3,(H,37,39)(H,38,40).

What are the key properties of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide?

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide has a molecular weight of 590.63 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 118612189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).