4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C23H16ClF3N4O5 — CID 134333843

About 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333843) has the molecular formula C23H16ClF3N4O5 and a molecular weight of 520.85 g/mol. Its IUPAC name is 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 134333843
• Molecular Formula: C23H16ClF3N4O5
• Molecular Weight: 520.85 g/mol
• Exact Mass: 520.08
• IUPAC Name: 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
• InChI: InChI=1S/C23H16ClF3N4O5/c1-35-17-8-15-11(7-12(17)22(28)34)16(4-5-29-15)36-10-2-3-14(13(24)6-10)31-19-18(20(32)21(19)33)30-9-23(25,26)27/h2-8,30-31H,9H2,1H3,(H2,28,34)
• InChIKey: ALCANSRLPWUPOS-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.85
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333843) is 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.

What is the InChIKey of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is ALCANSRLPWUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O5/c1-35-17-8-15-11(7-12(17)22(28)34)16(4-5-29-15)36-10-2-3-14(13(24)6-10)31-19-18(20(32)21(19)33)30-9-23(25,26)27/h2-8,30-31H,9H2,1H3,(H2,28,34).

What are the key properties of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 520.85 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).