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

C23H28FN3O — CID 59161962

IUPAC1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCCC(C)(C)Cc1cnc(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)[nH]1
InChIInChI=1S/C23H28FN3O/c1-5-22(2,3)12-19-15-26-21(27-19)13-23(4,28)17-8-6-16(7-9-17)20-11-10-18(24)14-25-20/h6-11,14-15,28H,5,12-13H2,1-4H3,(H,26,27)
InChIKeyIJWGWLOUTXLLKF-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.04
Rot. Bonds7

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

1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (PubChem CID 59161962) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
PubChem CID59161962
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCCC(C)(C)Cc1cnc(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)[nH]1
InChIInChI=1S/C23H28FN3O/c1-5-22(2,3)12-19-15-26-21(27-19)13-23(4,28)17-8-6-16(7-9-17)20-11-10-18(24)14-25-20/h6-11,14-15,28H,5,12-13H2,1-4H3,(H,26,27)
InChIKeyIJWGWLOUTXLLKF-UHFFFAOYSA-N
XLogP5.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The IUPAC name of 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (CID 59161962) is 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The canonical SMILES for 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is CCC(C)(C)Cc1cnc(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)[nH]1.
What is the InChIKey of 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The InChIKey is IJWGWLOUTXLLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-5-22(2,3)12-19-15-26-21(27-19)13-23(4,28)17-8-6-16(7-9-17)20-11-10-18(24)14-25-20/h6-11,14-15,28H,5,12-13H2,1-4H3,(H,26,27).
What are the key properties of 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol has a molecular weight of 381.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is sourced from PubChem (CID 59161962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).