1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea

C32H31F4N5O5 — CID 154114272

About 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 154114272) has the molecular formula C32H31F4N5O5 and a molecular weight of 641.62 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea
• PubChem CID: 154114272
• Molecular Formula: C32H31F4N5O5
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.23
• IUPAC Name: 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea
• SMILES: COc1cc2c(Oc3ccc(N(N=Cc4cccc(C(F)(F)F)c4)C(N)=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H31F4N5O5/c1-43-29-18-24-26(19-30(29)45-13-3-10-40-11-14-44-15-12-40)38-9-8-27(24)46-28-7-6-23(17-25(28)33)41(31(37)42)39-20-21-4-2-5-22(16-21)32(34,35)36/h2,4-9,16-20H,3,10-15H2,1H3,(H2,37,42)
• InChIKey: YJZXHVWBUDIUKV-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 111.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea?

The IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea (CID 154114272) is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea.

What is the SMILES notation for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea?

The canonical SMILES for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea is COc1cc2c(Oc3ccc(N(N=Cc4cccc(C(F)(F)F)c4)C(N)=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea?

The InChIKey is YJZXHVWBUDIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O5/c1-43-29-18-24-26(19-30(29)45-13-3-10-40-11-14-44-15-12-40)38-9-8-27(24)46-28-7-6-23(17-25(28)33)41(31(37)42)39-20-21-4-2-5-22(16-21)32(34,35)36/h2,4-9,16-20H,3,10-15H2,1H3,(H2,37,42).

What are the key properties of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea?

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 641.62 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 154114272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).