N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C32H31Cl2FN4O5 — CID 90004059

About N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 90004059) has the molecular formula C32H31Cl2FN4O5 and a molecular weight of 641.53 g/mol. Its IUPAC name is N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

• Compound Name: N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• PubChem CID: 90004059
• Molecular Formula: C32H31Cl2FN4O5
• Molecular Weight: 641.53 g/mol
• Exact Mass: 640.17
• IUPAC Name: N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(N(CCc4c(Cl)cccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C32H31Cl2FN4O5/c1-42-29-16-22-26(17-30(29)43-18-19-7-11-37-12-8-19)38-13-9-27(22)44-28-6-5-20(15-25(28)35)39(32(41)31(36)40)14-10-21-23(33)3-2-4-24(21)34/h2-6,9,13,15-17,19,37H,7-8,10-12,14,18H2,1H3,(H2,36,40)
• InChIKey: ADHUJWPENAXHHO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 116.01 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	641.53
LogP ≤ 5	5.92
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'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The IUPAC name of N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 90004059) is N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

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

The canonical SMILES for N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(CCc4c(Cl)cccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.

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

The InChIKey is ADHUJWPENAXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2FN4O5/c1-42-29-16-22-26(17-30(29)43-18-19-7-11-37-12-8-19)38-13-9-27(22)44-28-6-5-20(15-25(28)35)39(32(41)31(36)40)14-10-21-23(33)3-2-4-24(21)34/h2-6,9,13,15-17,19,37H,7-8,10-12,14,18H2,1H3,(H2,36,40).

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

N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 641.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,6-dichlorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 90004059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).