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

C22H21F3N3O2+ — CID 7137753

IUPAC4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(C(F)(F)F)cccc2c1N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)18-8-4-7-16-19(18)26-13-17(21(29)30)20(16)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,30)/p+1
InChIKeyDNMHEBDQIIKAJF-UHFFFAOYSA-O
MW416.42 g/mol
LogP2.86
Rot. Bonds4

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

4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 7137753) has the molecular formula C22H21F3N3O2+ and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID7137753
Molecular FormulaC22H21F3N3O2+
Molecular Weight416.42 g/mol
Exact Mass416.16
IUPAC Name4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(C(F)(F)F)cccc2c1N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)18-8-4-7-16-19(18)26-13-17(21(29)30)20(16)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,30)/p+1
InChIKeyDNMHEBDQIIKAJF-UHFFFAOYSA-O
XLogP2.86
TPSA57.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 7137753) is 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(O)c1cnc2c(C(F)(F)F)cccc2c1N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is DNMHEBDQIIKAJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)18-8-4-7-16-19(18)26-13-17(21(29)30)20(16)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,30)/p+1.
What are the key properties of 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 7137753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).