(2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate

C34H30ClF5N4O4 — CID 87849255

About (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate (PubChem CID 87849255) has the molecular formula C34H30ClF5N4O4 and a molecular weight of 689.08 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
• PubChem CID: 87849255
• Molecular Formula: C34H30ClF5N4O4
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.19
• IUPAC Name: (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
• SMILES: O=C(OC(=O)C(F)(F)F)c1cn(-c2cccc(CN3CCCCC3)c2)c2c(Cl)c(N3CCN(c4ccccc4F)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C34H30ClF5N4O4/c35-28-29-23(18-26(37)30(28)43-15-13-42(14-16-43)27-10-3-2-9-25(27)36)31(45)24(32(46)48-33(47)34(38,39)40)20-44(29)22-8-6-7-21(17-22)19-41-11-4-1-5-12-41/h2-3,6-10,17-18,20H,1,4-5,11-16,19H2
• InChIKey: KZHQXBLDNYWZTJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 75.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.08
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
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) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate (CID 87849255) is (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate is O=C(OC(=O)C(F)(F)F)c1cn(-c2cccc(CN3CCCCC3)c2)c2c(Cl)c(N3CCN(c4ccccc4F)CC3)c(F)cc2c1=O.

What is the InChIKey of (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?

The InChIKey is KZHQXBLDNYWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF5N4O4/c35-28-29-23(18-26(37)30(28)43-15-13-42(14-16-43)27-10-3-2-9-25(27)36)31(45)24(32(46)48-33(47)34(38,39)40)20-44(29)22-8-6-7-21(17-22)19-41-11-4-1-5-12-41/h2-3,6-10,17-18,20H,1,4-5,11-16,19H2.

What are the key properties of (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate?

(2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate has a molecular weight of 689.08 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate is sourced from PubChem (CID 87849255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).