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

C45H45BrF4N4O4S — CID 158433126

IUPAC2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane
SMILESC.C.CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(F)cccc2F)n1.CC(C)(O)c1cn(-c2ccc(Br)cc2)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C25H22F2N2O3S.C18H15BrF2N2O.2CH4/c1-25(2,30)22-15-29(24(28-22)23-20(26)8-5-9-21(23)27)18-12-10-16(11-13-18)17-6-4-7-19(14-17)33(3,31)32;1-18(2,24)15-10-23(12-8-6-11(19)7-9-12)17(22-15)16-13(20)4-3-5-14(16)21;;/h4-15,30H,1-3H3;3-10,24H,1-2H3;2*1H4
InChIKeyHBXAFWWNVHDECV-UHFFFAOYSA-N
MW893.84 g/mol
LogP11.19
Rot. Bonds8

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

2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane (PubChem CID 158433126) has the molecular formula C45H45BrF4N4O4S and a molecular weight of 893.84 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane
PubChem CID158433126
Molecular FormulaC45H45BrF4N4O4S
Molecular Weight893.84 g/mol
Exact Mass892.23
IUPAC Name2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane
SMILESC.C.CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(F)cccc2F)n1.CC(C)(O)c1cn(-c2ccc(Br)cc2)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C25H22F2N2O3S.C18H15BrF2N2O.2CH4/c1-25(2,30)22-15-29(24(28-22)23-20(26)8-5-9-21(23)27)18-12-10-16(11-13-18)17-6-4-7-19(14-17)33(3,31)32;1-18(2,24)15-10-23(12-8-6-11(19)7-9-12)17(22-15)16-13(20)4-3-5-14(16)21;;/h4-15,30H,1-3H3;3-10,24H,1-2H3;2*1H4
InChIKeyHBXAFWWNVHDECV-UHFFFAOYSA-N
XLogP11.19
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.84
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane (CID 158433126) is 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane is C.C.CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(F)cccc2F)n1.CC(C)(O)c1cn(-c2ccc(Br)cc2)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane?
The InChIKey is HBXAFWWNVHDECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3S.C18H15BrF2N2O.2CH4/c1-25(2,30)22-15-29(24(28-22)23-20(26)8-5-9-21(23)27)18-12-10-16(11-13-18)17-6-4-7-19(14-17)33(3,31)32;1-18(2,24)15-10-23(12-8-6-11(19)7-9-12)17(22-15)16-13(20)4-3-5-14(16)21;;/h4-15,30H,1-3H3;3-10,24H,1-2H3;2*1H4.
What are the key properties of 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane?
2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane has a molecular weight of 893.84 g/mol, XLogP of 11.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol;2-[2-(2,6-difluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol;methane is sourced from PubChem (CID 158433126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).