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

C30H27ClF2N4O5 — CID 135350269

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

N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 135350269) has the molecular formula C30H27ClF2N4O5 and a molecular weight of 597.02 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

• Compound Name: N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• PubChem CID: 135350269
• Molecular Formula: C30H27ClF2N4O5
• Molecular Weight: 597.02 g/mol
• Exact Mass: 596.16
• IUPAC Name: N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(N(C(=O)C(N)=O)c4ccc(Cl)c(F)c4)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C30H27ClF2N4O5/c1-40-27-14-20-24(15-28(27)41-16-17-6-9-35-10-7-17)36-11-8-25(20)42-26-5-3-19(13-23(26)33)37(30(39)29(34)38)18-2-4-21(31)22(32)12-18/h2-5,8,11-15,17,35H,6-7,9-10,16H2,1H3,(H2,34,38)
• InChIKey: JYGXEHPZLZODKU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.02
LogP ≤ 5	5.50
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-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 135350269) is N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

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

The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(C(=O)C(N)=O)c4ccc(Cl)c(F)c4)cc3F)ccnc2cc1OCC1CCNCC1.

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

The InChIKey is JYGXEHPZLZODKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N4O5/c1-40-27-14-20-24(15-28(27)41-16-17-6-9-35-10-7-17)36-11-8-25(20)42-26-5-3-19(13-23(26)33)37(30(39)29(34)38)18-2-4-21(31)22(32)12-18/h2-5,8,11-15,17,35H,6-7,9-10,16H2,1H3,(H2,34,38).

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

N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 597.02 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 135350269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).