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

C19H18F3N5O3 — CID 118030661

IUPAC2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)nc1
InChIInChI=1S/C19H18F3N5O3/c1-10-6-14(30-9-18(2,3)17(28)29)24-8-12(10)11-4-5-13(23-7-11)15-25-16(27-26-15)19(20,21)22/h4-8H,9H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyHDBDVQKHBLGULG-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.75
Rot. Bonds6

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

2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118030661) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118030661
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)nc1
InChIInChI=1S/C19H18F3N5O3/c1-10-6-14(30-9-18(2,3)17(28)29)24-8-12(10)11-4-5-13(23-7-11)15-25-16(27-26-15)19(20,21)22/h4-8H,9H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyHDBDVQKHBLGULG-UHFFFAOYSA-N
XLogP3.75
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 118030661) is 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)nc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is HDBDVQKHBLGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-10-6-14(30-9-18(2,3)17(28)29)24-8-12(10)11-4-5-13(23-7-11)15-25-16(27-26-15)19(20,21)22/h4-8H,9H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 421.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118030661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).