2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C23H28F3N3O3 — CID 171364419

IUPAC2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C23H28F3N3O3/c1-15-11-17(12-16(2)20(15)32-22(3,4)21(30)31)14-28-7-9-29(10-8-28)19-6-5-18(13-27-19)23(24,25)26/h5-6,11-13H,7-10,14H2,1-4H3,(H,30,31)
InChIKeyFXGXOZWIJDJMRK-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.28
Rot. Bonds6

About 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171364419) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID171364419
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C23H28F3N3O3/c1-15-11-17(12-16(2)20(15)32-22(3,4)21(30)31)14-28-7-9-29(10-8-28)19-6-5-18(13-27-19)23(24,25)26/h5-6,11-13H,7-10,14H2,1-4H3,(H,30,31)
InChIKeyFXGXOZWIJDJMRK-UHFFFAOYSA-N
XLogP4.28
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171364419) is 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is FXGXOZWIJDJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-15-11-17(12-16(2)20(15)32-22(3,4)21(30)31)14-28-7-9-29(10-8-28)19-6-5-18(13-27-19)23(24,25)26/h5-6,11-13H,7-10,14H2,1-4H3,(H,30,31).
What are the key properties of 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 451.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171364419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).