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

C23H22F3N3O3 — CID 57383961

IUPAC2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H22F3N3O3/c1-21(2,20(30)31)13-32-16-6-3-14(4-7-16)17-8-5-15(11-27-17)19-28-12-18(29-19)22(9-10-22)23(24,25)26/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZAUNDBUKDKTOFQ-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.22
Rot. Bonds7

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

2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 57383961) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID57383961
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H22F3N3O3/c1-21(2,20(30)31)13-32-16-6-3-14(4-7-16)17-8-5-15(11-27-17)19-28-12-18(29-19)22(9-10-22)23(24,25)26/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZAUNDBUKDKTOFQ-UHFFFAOYSA-N
XLogP5.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.22
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-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 57383961) is 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is ZAUNDBUKDKTOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-21(2,20(30)31)13-32-16-6-3-14(4-7-16)17-8-5-15(11-27-17)19-28-12-18(29-19)22(9-10-22)23(24,25)26/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.22, 7 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-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 57383961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).