1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H20F4N4O5 — CID 166632896

About 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 166632896) has the molecular formula C23H20F4N4O5 and a molecular weight of 508.43 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 166632896
• Molecular Formula: C23H20F4N4O5
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21
• InChI: InChI=1S/C23H20F4N4O5/c1-2-28-12-15(22(33)34)21(32)14-10-17(24)20(11-19(14)28)30-7-5-29(6-8-30)13-3-4-18(31(35)36)16(9-13)23(25,26)27/h3-4,9-12H,2,5-8H2,1H3,(H,33,34)
• InChIKey: MOWKZTZWSIUIJU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 166632896) is 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MOWKZTZWSIUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O5/c1-2-28-12-15(22(33)34)21(32)14-10-17(24)20(11-19(14)28)30-7-5-29(6-8-30)13-3-4-18(31(35)36)16(9-13)23(25,26)27/h3-4,9-12H,2,5-8H2,1H3,(H,33,34).

What are the key properties of 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 508.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166632896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).