N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide

C32H29F5N4O5 — CID 68806179

About N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide (PubChem CID 68806179) has the molecular formula C32H29F5N4O5 and a molecular weight of 644.60 g/mol. Its IUPAC name is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide
• PubChem CID: 68806179
• Molecular Formula: C32H29F5N4O5
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.21
• IUPAC Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(N(Cc4cccc(C(F)(F)F)c4F)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C32H29F5N4O5/c1-44-27-14-21-24(15-28(27)45-17-18-7-10-39-11-8-18)40-12-9-25(21)46-26-6-5-20(13-23(26)33)41(31(43)30(38)42)16-19-3-2-4-22(29(19)34)32(35,36)37/h2-6,9,12-15,18,39H,7-8,10-11,16-17H2,1H3,(H2,38,42)
• InChIKey: DTAWMBGWJXIPHG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	5.73
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-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide?

The IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide (CID 68806179) is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide.

What is the SMILES notation for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide?

The canonical SMILES for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide is COc1cc2c(Oc3ccc(N(Cc4cccc(C(F)(F)F)c4F)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide?

The InChIKey is DTAWMBGWJXIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5N4O5/c1-44-27-14-21-24(15-28(27)45-17-18-7-10-39-11-8-18)40-12-9-25(21)46-26-6-5-20(13-23(26)33)41(31(43)30(38)42)16-19-3-2-4-22(29(19)34)32(35,36)37/h2-6,9,12-15,18,39H,7-8,10-11,16-17H2,1H3,(H2,38,42).

What are the key properties of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide?

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide has a molecular weight of 644.60 g/mol, XLogP of 5.73, 9 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-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 68806179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).