2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid

C20H20F3N5O4 — CID 118134662

IUPAC2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)nc1
InChIInChI=1S/C20H20F3N5O4/c1-11-6-15(31-9-19(2,3)17(29)30)25-8-13(11)12-4-5-14(24-7-12)16-26-18(28-27-16)32-10-20(21,22)23/h4-8H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyPSCPYSKNRRTAGM-UHFFFAOYSA-N
MW451.41 g/mol
LogP3.67
Rot. Bonds8

About 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118134662) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118134662
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)nc1
InChIInChI=1S/C20H20F3N5O4/c1-11-6-15(31-9-19(2,3)17(29)30)25-8-13(11)12-4-5-14(24-7-12)16-26-18(28-27-16)32-10-20(21,22)23/h4-8H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyPSCPYSKNRRTAGM-UHFFFAOYSA-N
XLogP3.67
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic 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-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 118134662) is 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)nc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is PSCPYSKNRRTAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-11-6-15(31-9-19(2,3)17(29)30)25-8-13(11)12-4-5-14(24-7-12)16-26-18(28-27-16)32-10-20(21,22)23/h4-8H,9-10H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 451.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118134662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).