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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Related Compounds

(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
CID 25008421
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 58725140
3-[(5-{3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]-2,2-dimethylpropanoic acid
CID 57411100
1-{[(5-{3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]methyl}cyclobutanecarboxylic acid
CID 57411218
1-{[(5-{3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]methyl}cyclobutanecarboxylic acid
CID 57411331
2-ethyl-2-[[5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxymethyl]butanoic acid
CID 68053926
3-[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]pyridin-3-yl]-4-methylpyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 88574066
2,2-dimethyl-3-[4-methyl-5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]phenyl]pyridin-2-yl]oxypropanoic acid
CID 89831308
2,2-dimethyl-3-[4-methyl-5-[5-methyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxypropanoic acid
CID 89831364
3-[3-fluoro-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 89831387
N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 44535852
1H-Imidazole-2-ethanol, beta-amino-5-(4-((1,1'-biphenyl)-4-ylmethoxy)-3-(trifluoromethyl)phenyl)-beta-methyl-, (betaR)-
CID 16720765

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).