tert-butyl 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

C44H44F6N6O6 — CID 157274499

IUPACtert-butyl 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
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.CC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H26F3N3O3.C20H18F3N3O3/c1-22(2,3)33-21(31)23(4,5)14-32-17-9-6-15(7-10-17)18-11-8-16(12-28-18)20-29-13-19(30-20)24(25,26)27;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/h6-13H,14H2,1-5H3,(H,29,30);3-10H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyAYXVSXLREHNTDX-UHFFFAOYSA-N
MW866.86 g/mol
LogP10.55
Rot. Bonds12

About tert-butyl 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

tert-butyl 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 (PubChem CID 157274499) has the molecular formula C44H44F6N6O6 and a molecular weight of 866.86 g/mol. Its IUPAC name is tert-butyl 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.

Molecular Properties

Compound Nametert-butyl 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
PubChem CID157274499
Molecular FormulaC44H44F6N6O6
Molecular Weight866.86 g/mol
Exact Mass866.32
IUPAC Nametert-butyl 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
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.CC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H26F3N3O3.C20H18F3N3O3/c1-22(2,3)33-21(31)23(4,5)14-32-17-9-6-15(7-10-17)18-11-8-16(12-28-18)20-29-13-19(30-20)24(25,26)27;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/h6-13H,14H2,1-5H3,(H,29,30);3-10H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyAYXVSXLREHNTDX-UHFFFAOYSA-N
XLogP10.55
TPSA165.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.86
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 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 with MolForge

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Related Compounds

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-(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
1-{[(5-{3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]methyl}cyclobutanecarboxylic acid
CID 57411218
2-ethyl-2-[[5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxymethyl]butanoic acid
CID 68053926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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?
The IUPAC name of tert-butyl 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 (CID 157274499) is tert-butyl 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.
What is the SMILES notation for tert-butyl 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?
The canonical SMILES for tert-butyl 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 is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.CC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of tert-butyl 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?
The InChIKey is AYXVSXLREHNTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3.C20H18F3N3O3/c1-22(2,3)33-21(31)23(4,5)14-32-17-9-6-15(7-10-17)18-11-8-16(12-28-18)20-29-13-19(30-20)24(25,26)27;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/h6-13H,14H2,1-5H3,(H,29,30);3-10H,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of tert-butyl 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?
tert-butyl 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 has a molecular weight of 866.86 g/mol, XLogP of 10.55, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 is sourced from PubChem (CID 157274499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).