3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid

C21H24F3N3O3 — CID 2810136

IUPAC3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C21H24F3N3O3/c1-20(2,13-19(29)30)12-18(28)27-9-7-26(8-10-27)16-11-17(21(22,23)24)25-15-6-4-3-5-14(15)16/h3-6,11H,7-10,12-13H2,1-2H3,(H,29,30)
InChIKeyIBRWMHFNYZKSPW-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.79
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid (PubChem CID 2810136) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid
PubChem CID2810136
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C21H24F3N3O3/c1-20(2,13-19(29)30)12-18(28)27-9-7-26(8-10-27)16-11-17(21(22,23)24)25-15-6-4-3-5-14(15)16/h3-6,11H,7-10,12-13H2,1-2H3,(H,29,30)
InChIKeyIBRWMHFNYZKSPW-UHFFFAOYSA-N
XLogP3.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid (CID 2810136) is 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid?
The InChIKey is IBRWMHFNYZKSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-20(2,13-19(29)30)12-18(28)27-9-7-26(8-10-27)16-11-17(21(22,23)24)25-15-6-4-3-5-14(15)16/h3-6,11H,7-10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid has a molecular weight of 423.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 2810136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).