3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol

C22H23F4N3O — CID 25026251

IUPAC3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCC(C)(C)Cc1cnc(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)(F)F)[nH]1
InChIInChI=1S/C22H23F4N3O/c1-20(2,3)10-17-13-28-19(29-17)11-21(30,22(24,25)26)15-6-4-14(5-7-15)18-9-8-16(23)12-27-18/h4-9,12-13,30H,10-11H2,1-3H3,(H,28,29)
InChIKeyZLPGCRWVJNYMDH-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.19
Rot. Bonds5

About 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol

3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (PubChem CID 25026251) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
PubChem CID25026251
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCC(C)(C)Cc1cnc(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)(F)F)[nH]1
InChIInChI=1S/C22H23F4N3O/c1-20(2,3)10-17-13-28-19(29-17)11-21(30,22(24,25)26)15-6-4-14(5-7-15)18-9-8-16(23)12-27-18/h4-9,12-13,30H,10-11H2,1-3H3,(H,28,29)
InChIKeyZLPGCRWVJNYMDH-UHFFFAOYSA-N
XLogP5.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (CID 25026251) is 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is CC(C)(C)Cc1cnc(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)(F)F)[nH]1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The InChIKey is ZLPGCRWVJNYMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-20(2,3)10-17-13-28-19(29-17)11-21(30,22(24,25)26)15-6-4-14(5-7-15)18-9-8-16(23)12-27-18/h4-9,12-13,30H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol has a molecular weight of 421.44 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1,1,1-trifluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is sourced from PubChem (CID 25026251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).