propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

C22H25F4N3O5 — CID 71600446

About propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 71600446) has the molecular formula C22H25F4N3O5 and a molecular weight of 487.45 g/mol. Its IUPAC name is propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 71600446
• Molecular Formula: C22H25F4N3O5
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.17
• IUPAC Name: propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24FN3O3.C2HF3O2/c1-2-9-27-20(26)15-12-24(13-3-4-13)17-11-18(23-7-5-22-6-8-23)16(21)10-14(17)19(15)25;3-2(4,5)1(6)7/h10-13,22H,2-9H2,1H3;(H,6,7)
• InChIKey: PQGWAHAGCNSJPN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid (CID 71600446) is propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid is CCCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is PQGWAHAGCNSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3.C2HF3O2/c1-2-9-27-20(26)15-12-24(13-3-4-13)17-11-18(23-7-5-22-6-8-23)16(21)10-14(17)19(15)25;3-2(4,5)1(6)7/h10-13,22H,2-9H2,1H3;(H,6,7).

What are the key properties of propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 487.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71600446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).