1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid

C26H23F4N3O3S — CID 147870673

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Cc4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C26H23F4N3O3S/c27-20-12-18-21(33(17-5-6-17)14-19(24(18)34)25(35)36)13-22(20)31-7-9-32(10-8-31)23(37)11-15-1-3-16(4-2-15)26(28,29)30/h1-4,12-14,17H,5-11H2,(H,35,36)
InChIKeyHYNZGXXLZFLJRD-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.88
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 147870673) has the molecular formula C26H23F4N3O3S and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID147870673
Molecular FormulaC26H23F4N3O3S
Molecular Weight533.55 g/mol
Exact Mass533.14
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Cc4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C26H23F4N3O3S/c27-20-12-18-21(33(17-5-6-17)14-19(24(18)34)25(35)36)13-22(20)31-7-9-32(10-8-31)23(37)11-15-1-3-16(4-2-15)26(28,29)30/h1-4,12-14,17H,5-11H2,(H,35,36)
InChIKeyHYNZGXXLZFLJRD-UHFFFAOYSA-N
XLogP4.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155510798
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enedioic acid
CID 54159411
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 147870673) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Cc4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is HYNZGXXLZFLJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3S/c27-20-12-18-21(33(17-5-6-17)14-19(24(18)34)25(35)36)13-22(20)31-7-9-32(10-8-31)23(37)11-15-1-3-16(4-2-15)26(28,29)30/h1-4,12-14,17H,5-11H2,(H,35,36).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 533.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 147870673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).