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

C22H22F3N3O3 — CID 57411099

IUPAC2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(C)c1
InChIInChI=1S/C22H22F3N3O3/c1-12-7-14(5-6-15(12)19-27-10-17(28-19)22(23,24)25)16-9-26-18(8-13(16)2)31-11-21(3,4)20(29)30/h5-10H,11H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyGBNJTOOYQVIGND-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.26
Rot. Bonds6

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

2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 57411099) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID57411099
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(C)c1
InChIInChI=1S/C22H22F3N3O3/c1-12-7-14(5-6-15(12)19-27-10-17(28-19)22(23,24)25)16-9-26-18(8-13(16)2)31-11-21(3,4)20(29)30/h5-10H,11H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyGBNJTOOYQVIGND-UHFFFAOYSA-N
XLogP5.26
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (CID 57411099) is 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(C)c1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is GBNJTOOYQVIGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-12-7-14(5-6-15(12)19-27-10-17(28-19)22(23,24)25)16-9-26-18(8-13(16)2)31-11-21(3,4)20(29)30/h5-10H,11H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 433.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 57411099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).