(2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate

C22H19F7N4O5 — CID 87721350

About (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate

(2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate (PubChem CID 87721350) has the molecular formula C22H19F7N4O5 and a molecular weight of 552.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate
• PubChem CID: 87721350
• Molecular Formula: C22H19F7N4O5
• Molecular Weight: 552.40 g/mol
• Exact Mass: 552.12
• IUPAC Name: (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate
• SMILES: O=C(CC(NC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCNCC1)C(=O)CF)OC(=O)C(F)(F)F
• InChI: InChI=1S/C22H19F7N4O5/c23-9-15(34)14(8-16(35)38-20(37)22(27,28)29)32-19(36)12-10-31-17-11(2-1-3-13(17)21(24,25)26)18(12)33-6-4-30-5-7-33/h1-3,10,14,30H,4-9H2,(H,32,36)
• InChIKey: FFFANBWHFLPUSL-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.40
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate (CID 87721350) is (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate is O=C(CC(NC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCNCC1)C(=O)CF)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate?

The InChIKey is FFFANBWHFLPUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N4O5/c23-9-15(34)14(8-16(35)38-20(37)22(27,28)29)32-19(36)12-10-31-17-11(2-1-3-13(17)21(24,25)26)18(12)33-6-4-30-5-7-33/h1-3,10,14,30H,4-9H2,(H,32,36).

What are the key properties of (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate?

(2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate has a molecular weight of 552.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 87721350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).