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

C33H31F5N4O4 — CID 58967151

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

1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid (PubChem CID 58967151) has the molecular formula C33H31F5N4O4 and a molecular weight of 642.63 g/mol. Its IUPAC name is 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• PubChem CID: 58967151
• Molecular Formula: C33H31F5N4O4
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.23
• IUPAC Name: 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(CNC3CCCC3)cc2)c2c(OC(F)(F)F)c(N3CCN(c4ccc(F)cc4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C33H31F5N4O4/c34-21-7-11-23(12-8-21)40-13-15-41(16-14-40)29-27(35)17-25-28(31(29)46-33(36,37)38)42(19-26(30(25)43)32(44)45)24-9-5-20(6-10-24)18-39-22-3-1-2-4-22/h5-12,17,19,22,39H,1-4,13-16,18H2,(H,44,45)
• InChIKey: LLDDMKHYAUHPFM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid (CID 58967151) is 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid.

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

The canonical SMILES for 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(CNC3CCCC3)cc2)c2c(OC(F)(F)F)c(N3CCN(c4ccc(F)cc4)CC3)c(F)cc2c1=O.

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

The InChIKey is LLDDMKHYAUHPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N4O4/c34-21-7-11-23(12-8-21)40-13-15-41(16-14-40)29-27(35)17-25-28(31(29)46-33(36,37)38)42(19-26(30(25)43)32(44)45)24-9-5-20(6-10-24)18-39-22-3-1-2-4-22/h5-12,17,19,22,39H,1-4,13-16,18H2,(H,44,45).

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

1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid has a molecular weight of 642.63 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(cyclopentylamino)methyl]phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid is sourced from PubChem (CID 58967151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).