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

C20H19F3N4O3 — CID 118030656

IUPAC2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H19F3N4O3/c1-11-8-15(30-10-19(2,3)18(28)29)24-9-14(11)12-4-6-13(7-5-12)16-25-17(27-26-16)20(21,22)23/h4-9H,10H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyUDQLMXRKRPZXOG-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.35
Rot. Bonds6

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

2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118030656) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118030656
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H19F3N4O3/c1-11-8-15(30-10-19(2,3)18(28)29)24-9-14(11)12-4-6-13(7-5-12)16-25-17(27-26-16)20(21,22)23/h4-9H,10H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyUDQLMXRKRPZXOG-UHFFFAOYSA-N
XLogP4.35
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (CID 118030656) is 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is UDQLMXRKRPZXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-11-8-15(30-10-19(2,3)18(28)29)24-9-14(11)12-4-6-13(7-5-12)16-25-17(27-26-16)20(21,22)23/h4-9H,10H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 420.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).