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

C23H26F3N3O — CID 68668292

IUPAC3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCc1[nH]c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)nc1CC(C)(C)C
InChIInChI=1S/C23H26F3N3O/c1-14-19(11-22(2,3)4)29-20(28-14)12-23(30,21(25)26)16-7-5-15(6-8-16)18-10-9-17(24)13-27-18/h5-10,13,21,30H,11-12H2,1-4H3,(H,28,29)
InChIKeyKJXZGUOEBUKIKA-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.20
Rot. Bonds6

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

3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (PubChem CID 68668292) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
PubChem CID68668292
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCc1[nH]c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)nc1CC(C)(C)C
InChIInChI=1S/C23H26F3N3O/c1-14-19(11-22(2,3)4)29-20(28-14)12-23(30,21(25)26)16-7-5-15(6-8-16)18-10-9-17(24)13-27-18/h5-10,13,21,30H,11-12H2,1-4H3,(H,28,29)
InChIKeyKJXZGUOEBUKIKA-UHFFFAOYSA-N
XLogP5.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The IUPAC name of 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (CID 68668292) is 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.
What is the SMILES notation for 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The canonical SMILES for 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is Cc1[nH]c(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C(F)F)nc1CC(C)(C)C.
What is the InChIKey of 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The InChIKey is KJXZGUOEBUKIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-14-19(11-22(2,3)4)29-20(28-14)12-23(30,21(25)26)16-7-5-15(6-8-16)18-10-9-17(24)13-27-18/h5-10,13,21,30H,11-12H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol has a molecular weight of 417.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is sourced from PubChem (CID 68668292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).