4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

C16H17F3N3O2+ — CID 7749059

IUPAC4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESC[NH+]1CCN(c2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C16H16F3N3O2/c1-21-5-7-22(8-6-21)14-10-3-2-4-12(16(17,18)19)13(10)20-9-11(14)15(23)24/h2-4,9H,5-8H2,1H3,(H,23,24)/p+1
InChIKeyOQBONBQARFDPTA-UHFFFAOYSA-O
MW340.32 g/mol
LogP1.29
Rot. Bonds2

About 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 7749059) has the molecular formula C16H17F3N3O2+ and a molecular weight of 340.32 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID7749059
Molecular FormulaC16H17F3N3O2+
Molecular Weight340.32 g/mol
Exact Mass340.13
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESC[NH+]1CCN(c2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C16H16F3N3O2/c1-21-5-7-22(8-6-21)14-10-3-2-4-12(16(17,18)19)13(10)20-9-11(14)15(23)24/h2-4,9H,5-8H2,1H3,(H,23,24)/p+1
InChIKeyOQBONBQARFDPTA-UHFFFAOYSA-O
XLogP1.29
TPSA57.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 7137753
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
8-chloro-4-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 39732450
8-methoxy-4-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 39732432
4-(dimethylamino)-8-(trifluoromethyl)quinoline-3-carbohydrazide
CID 43826491
N-methyl-N,4-diphenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 66914315
N-methyl-N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 66914477
(2,2,2-trifluoroacetyl) 5-fluoro-4-oxo-3-[[4-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carbonyl]amino]pentanoate
CID 87721350
4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 7749057
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
(3-methylthiophen-2-yl)-[4-phenyl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 66914336
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 7749059) is 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid is C[NH+]1CCN(c2c(C(=O)O)cnc3c(C(F)(F)F)cccc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is OQBONBQARFDPTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16F3N3O2/c1-21-5-7-22(8-6-21)14-10-3-2-4-12(16(17,18)19)13(10)20-9-11(14)15(23)24/h2-4,9H,5-8H2,1H3,(H,23,24)/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 340.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 7749059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).