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

C24H28Cl3FN4O3 — CID 146058241

IUPAC2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCC(=O)Nc1ccc2nc(N3CCN(Cc4ccccc4F)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C24H25FN4O3.3ClH/c1-2-23(30)26-17-7-8-21-18(13-17)19(24(31)32)14-22(27-21)29-11-9-28(10-12-29)15-16-5-3-4-6-20(16)25;;;/h3-8,13-14H,2,9-12,15H2,1H3,(H,26,30)(H,31,32);3*1H
InChIKeyUQUZRKRPZWITIH-UHFFFAOYSA-N
MW545.87 g/mol
LogP5.01
Rot. Bonds6

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

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058241) has the molecular formula C24H28Cl3FN4O3 and a molecular weight of 545.87 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146058241
Molecular FormulaC24H28Cl3FN4O3
Molecular Weight545.87 g/mol
Exact Mass544.12
IUPAC Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCC(=O)Nc1ccc2nc(N3CCN(Cc4ccccc4F)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C24H25FN4O3.3ClH/c1-2-23(30)26-17-7-8-21-18(13-17)19(24(31)32)14-22(27-21)29-11-9-28(10-12-29)15-16-5-3-4-6-20(16)25;;;/h3-8,13-14H,2,9-12,15H2,1H3,(H,26,30)(H,31,32);3*1H
InChIKeyUQUZRKRPZWITIH-UHFFFAOYSA-N
XLogP5.01
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.87
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid
CID 50783972
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]acetamide
CID 22421740
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride (CID 146058241) is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride is CCC(=O)Nc1ccc2nc(N3CCN(Cc4ccccc4F)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is UQUZRKRPZWITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3.3ClH/c1-2-23(30)26-17-7-8-21-18(13-17)19(24(31)32)14-22(27-21)29-11-9-28(10-12-29)15-16-5-3-4-6-20(16)25;;;/h3-8,13-14H,2,9-12,15H2,1H3,(H,26,30)(H,31,32);3*1H.
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride?
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 545.87 g/mol, XLogP of 5.01, 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)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).