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

C20H19F3N4O3 — CID 72945047

IUPAC2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C20H19F3N4O3/c1-11-6-16(30-10-19(2,3)18(28)29)25-8-13(11)14-5-4-12(7-24-14)17-26-9-15(27-17)20(21,22)23/h4-9H,10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNSFQCHWJDXBEMW-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.35
Rot. Bonds6

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

2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 72945047) 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-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID72945047
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C20H19F3N4O3/c1-11-6-16(30-10-19(2,3)18(28)29)25-8-13(11)14-5-4-12(7-24-14)17-26-9-15(27-17)20(21,22)23/h4-9H,10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNSFQCHWJDXBEMW-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-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 72945047) is 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is NSFQCHWJDXBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-11-6-16(30-10-19(2,3)18(28)29)25-8-13(11)14-5-4-12(7-24-14)17-26-9-15(27-17)20(21,22)23/h4-9H,10H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-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-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 72945047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).