6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid

C33H31F5N4O4 — CID 58967119

About 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid

6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid (PubChem CID 58967119) has the molecular formula C33H31F5N4O4 and a molecular weight of 642.63 g/mol. Its IUPAC name is 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• PubChem CID: 58967119
• Molecular Formula: C33H31F5N4O4
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.23
• IUPAC Name: 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2cccc(CN3CCCCC3)c2)c2c(OC(F)(F)F)c(N3CCN(c4ccccc4F)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C33H31F5N4O4/c34-25-9-2-3-10-27(25)40-13-15-41(16-14-40)29-26(35)18-23-28(31(29)46-33(36,37)38)42(20-24(30(23)43)32(44)45)22-8-6-7-21(17-22)19-39-11-4-1-5-12-39/h2-3,6-10,17-18,20H,1,4-5,11-16,19H2,(H,44,45)
• InChIKey: WOIFFXGOGIDIFC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid (CID 58967119) is 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid.

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

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

What is the InChIKey of 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid?

The InChIKey is WOIFFXGOGIDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N4O4/c34-25-9-2-3-10-27(25)40-13-15-41(16-14-40)29-26(35)18-23-28(31(29)46-33(36,37)38)42(20-24(30(23)43)32(44)45)22-8-6-7-21(17-22)19-39-11-4-1-5-12-39/h2-3,6-10,17-18,20H,1,4-5,11-16,19H2,(H,44,45).

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

6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid has a molecular weight of 642.63 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid is sourced from PubChem (CID 58967119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).