2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride

C25H30Cl3FN4O3 — CID 146058201

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCC(C)CC(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C25H27FN4O3.3ClH/c1-16(2)13-24(31)27-17-7-8-21-18(14-17)19(25(32)33)15-23(28-21)30-11-9-29(10-12-30)22-6-4-3-5-20(22)26;;;/h3-8,14-16H,9-13H2,1-2H3,(H,27,31)(H,32,33);3*1H
InChIKeyCZSAABQZYDXPGV-UHFFFAOYSA-N
MW559.90 g/mol
LogP5.65
Rot. Bonds6

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058201) has the molecular formula C25H30Cl3FN4O3 and a molecular weight of 559.90 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058201
Molecular FormulaC25H30Cl3FN4O3
Molecular Weight559.90 g/mol
Exact Mass558.14
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCC(C)CC(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C25H27FN4O3.3ClH/c1-16(2)13-24(31)27-17-7-8-21-18(14-17)19(25(32)33)15-23(28-21)30-11-9-29(10-12-30)22-6-4-3-5-20(22)26;;;/h3-8,14-16H,9-13H2,1-2H3,(H,27,31)(H,32,33);3*1H
InChIKeyCZSAABQZYDXPGV-UHFFFAOYSA-N
XLogP5.65
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.90
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
CID 46326975
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058241
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50783033
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058182
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride (CID 146058201) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride is CC(C)CC(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is CZSAABQZYDXPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3.3ClH/c1-16(2)13-24(31)27-17-7-8-21-18(14-17)19(25(32)33)15-23(28-21)30-11-9-29(10-12-30)22-6-4-3-5-20(22)26;;;/h3-8,14-16H,9-13H2,1-2H3,(H,27,31)(H,32,33);3*1H.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 559.90 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).