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

C30H27ClF4N4O4 — CID 11512847

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

7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid (PubChem CID 11512847) has the molecular formula C30H27ClF4N4O4 and a molecular weight of 619.02 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• PubChem CID: 11512847
• Molecular Formula: C30H27ClF4N4O4
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.17
• IUPAC Name: 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• SMILES: CN(C)Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5cccc(Cl)c5)CC4)c(OC(F)(F)F)c32)cc1
• InChI: InChI=1S/C30H27ClF4N4O4/c1-36(2)16-18-6-8-20(9-7-18)39-17-23(29(41)42)27(40)22-15-24(32)26(28(25(22)39)43-30(33,34)35)38-12-10-37(11-13-38)21-5-3-4-19(31)14-21/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,41,42)
• InChIKey: VICMKIGEUZJNJC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid (CID 11512847) is 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid is CN(C)Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5cccc(Cl)c5)CC4)c(OC(F)(F)F)c32)cc1.

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

The InChIKey is VICMKIGEUZJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF4N4O4/c1-36(2)16-18-6-8-20(9-7-18)39-17-23(29(41)42)27(40)22-15-24(32)26(28(25(22)39)43-30(33,34)35)38-12-10-37(11-13-38)21-5-3-4-19(31)14-21/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,41,42).

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

7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid has a molecular weight of 619.02 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid is sourced from PubChem (CID 11512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).