2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

C25H21F3N2O3S — CID 15948615

IUPAC2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C25H21F3N2O3S/c1-25(2,31)22-14-30(24(29-22)23-18(26)8-5-9-19(23)27)21-11-10-16(13-20(21)28)15-6-4-7-17(12-15)34(3,32)33/h4-14,31H,1-3H3
InChIKeyQYGCBPSCFNPUGT-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.25
Rot. Bonds5

About 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948615) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID15948615
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C25H21F3N2O3S/c1-25(2,31)22-14-30(24(29-22)23-18(26)8-5-9-19(23)27)21-11-10-16(13-20(21)28)15-6-4-7-17(12-15)34(3,32)33/h4-14,31H,1-3H3
InChIKeyQYGCBPSCFNPUGT-UHFFFAOYSA-N
XLogP5.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (CID 15948615) is 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2F)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is QYGCBPSCFNPUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-25(2,31)22-14-30(24(29-22)23-18(26)8-5-9-19(23)27)21-11-10-16(13-20(21)28)15-6-4-7-17(12-15)34(3,32)33/h4-14,31H,1-3H3.
What are the key properties of 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 486.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).