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

C19H17F3N4O3 — CID 118030612

IUPAC2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cn2)cc1)C(=O)O
InChIInChI=1S/C19H17F3N4O3/c1-18(2,17(27)28)10-29-13-6-3-11(4-7-13)14-8-5-12(9-23-14)15-24-16(26-25-15)19(20,21)22/h3-9H,10H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyBOROGXSDLYQHNK-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.04
Rot. Bonds6

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

2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 118030612) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID118030612
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cn2)cc1)C(=O)O
InChIInChI=1S/C19H17F3N4O3/c1-18(2,17(27)28)10-29-13-6-3-11(4-7-13)14-8-5-12(9-23-14)15-24-16(26-25-15)19(20,21)22/h3-9H,10H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyBOROGXSDLYQHNK-UHFFFAOYSA-N
XLogP4.04
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.04
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-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 118030612) is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is BOROGXSDLYQHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-18(2,17(27)28)10-29-13-6-3-11(4-7-13)14-8-5-12(9-23-14)15-24-16(26-25-15)19(20,21)22/h3-9H,10H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 406.36 g/mol, XLogP of 4.04, 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-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 118030612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).