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

C41H38F6N6O6 — CID 158153269

IUPAC2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1
InChIInChI=1S/C21H20F3N3O3.C20H18F3N3O3/c1-20(2,19(28)29-3)12-30-15-7-4-13(5-8-15)16-9-6-14(10-25-16)18-26-11-17(27-18)21(22,23)24;1-19(2,18(27)28)11-29-14-6-3-12(4-7-14)15-8-5-13(9-24-15)17-25-10-16(26-17)20(21,22)23/h4-11H,12H2,1-3H3,(H,26,27);3-10H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFVJMXGRACUXSQK-UHFFFAOYSA-N
MW824.78 g/mol
LogP9.38
Rot. Bonds12

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

2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 158153269) has the molecular formula C41H38F6N6O6 and a molecular weight of 824.78 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
PubChem CID158153269
Molecular FormulaC41H38F6N6O6
Molecular Weight824.78 g/mol
Exact Mass824.28
IUPAC Name2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1
InChIInChI=1S/C21H20F3N3O3.C20H18F3N3O3/c1-20(2,19(28)29-3)12-30-15-7-4-13(5-8-15)16-9-6-14(10-25-16)18-26-11-17(27-18)21(22,23)24;1-19(2,18(27)28)11-29-14-6-3-12(4-7-14)15-8-5-13(9-24-15)17-25-10-16(26-17)20(21,22)23/h4-11H,12H2,1-3H3,(H,26,27);3-10H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFVJMXGRACUXSQK-UHFFFAOYSA-N
XLogP9.38
TPSA165.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate with MolForge

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Related Compounds

4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 71571718
2-[4-[[5-[5-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572050
2-[4-[[5-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572051
2-[4-[[5-[5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572385
4-[5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]pyridin-2-yl]oxycyclohexane-1-carboxylic acid
CID 72164408
4-[[5-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 72164531
2-[4-[5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]pyridin-2-yl]oxycyclohexyl]acetic acid
CID 89582842
2-[4-[[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 89584863
2-[4-[[5-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 89584875
2-[4-[[5-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 89584935
2,2-dimethyl-3-[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyridin-2-yl]oxypropanoic acid
CID 57411099
3-[(5-{3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]-2,2-dimethylpropanoic acid
CID 57411100

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 158153269) is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The InChIKey is FVJMXGRACUXSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3.C20H18F3N3O3/c1-20(2,19(28)29-3)12-30-15-7-4-13(5-8-15)16-9-6-14(10-25-16)18-26-11-17(27-18)21(22,23)24;1-19(2,18(27)28)11-29-14-6-3-12(4-7-14)15-8-5-13(9-24-15)17-25-10-16(26-17)20(21,22)23/h4-11H,12H2,1-3H3,(H,26,27);3-10H,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 824.78 g/mol, XLogP of 9.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 158153269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).