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

C31H30ClFN4O5 — CID 68808317

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

N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 68808317) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

• Compound Name: N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• PubChem CID: 68808317
• Molecular Formula: C31H30ClFN4O5
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.19
• IUPAC Name: N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(N(Cc4ccc(Cl)cc4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C31H30ClFN4O5/c1-40-28-15-23-25(16-29(28)41-18-20-8-11-35-12-9-20)36-13-10-26(23)42-27-7-6-22(14-24(27)33)37(31(39)30(34)38)17-19-2-4-21(32)5-3-19/h2-7,10,13-16,20,35H,8-9,11-12,17-18H2,1H3,(H2,34,38)
• InChIKey: SHRIWHDIQWBKEQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	5.23
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'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The IUPAC name of N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 68808317) is N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

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

The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(Cc4ccc(Cl)cc4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.

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

The InChIKey is SHRIWHDIQWBKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c1-40-28-15-23-25(16-29(28)41-18-20-8-11-35-12-9-20)36-13-10-26(23)42-27-7-6-22(14-24(27)33)37(31(39)30(34)38)17-19-2-4-21(32)5-3-19/h2-7,10,13-16,20,35H,8-9,11-12,17-18H2,1H3,(H2,34,38).

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

N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 593.06 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 68808317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).