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

C20H19F3N4O3 — CID 57410983

IUPAC2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(-c2ncc(C(F)(F)F)[nH]2)nc(OCC(C)(C)C(=O)O)c1-c1cccnc1
InChIInChI=1S/C20H19F3N4O3/c1-11-7-13(16-25-9-14(27-16)20(21,22)23)26-17(30-10-19(2,3)18(28)29)15(11)12-5-4-6-24-8-12/h4-9H,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyLIDPNMKQHCZAOL-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.35
Rot. Bonds6

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

2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 57410983) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid
PubChem CID57410983
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(-c2ncc(C(F)(F)F)[nH]2)nc(OCC(C)(C)C(=O)O)c1-c1cccnc1
InChIInChI=1S/C20H19F3N4O3/c1-11-7-13(16-25-9-14(27-16)20(21,22)23)26-17(30-10-19(2,3)18(28)29)15(11)12-5-4-6-24-8-12/h4-9H,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyLIDPNMKQHCZAOL-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-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid (CID 57410983) is 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(-c2ncc(C(F)(F)F)[nH]2)nc(OCC(C)(C)C(=O)O)c1-c1cccnc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is LIDPNMKQHCZAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-11-7-13(16-25-9-14(27-16)20(21,22)23)26-17(30-10-19(2,3)18(28)29)15(11)12-5-4-6-24-8-12/h4-9H,10H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-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-3-pyridin-3-yl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 57410983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).