2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol

C27H26F2N2O3S — CID 59251238

IUPAC2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3F)c(C)c2)c1
InChIInChI=1S/C27H26F2N2O3S/c1-5-35(33,34)20-9-6-8-18(15-20)19-12-13-23(17(2)14-19)31-16-24(27(3,4)32)30-26(31)25-21(28)10-7-11-22(25)29/h6-16,32H,5H2,1-4H3
InChIKeyGWURZHDCTTWAEU-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.81
Rot. Bonds6

About 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol

2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251238) has the molecular formula C27H26F2N2O3S and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251238
Molecular FormulaC27H26F2N2O3S
Molecular Weight496.58 g/mol
Exact Mass496.16
IUPAC Name2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3F)c(C)c2)c1
InChIInChI=1S/C27H26F2N2O3S/c1-5-35(33,34)20-9-6-8-18(15-20)19-12-13-23(17(2)14-19)31-16-24(27(3,4)32)30-26(31)25-21(28)10-7-11-22(25)29/h6-16,32H,5H2,1-4H3
InChIKeyGWURZHDCTTWAEU-UHFFFAOYSA-N
XLogP5.81
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.81
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-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol (CID 59251238) is 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol is CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3F)c(C)c2)c1.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is GWURZHDCTTWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3S/c1-5-35(33,34)20-9-6-8-18(15-20)19-12-13-23(17(2)14-19)31-16-24(27(3,4)32)30-26(31)25-21(28)10-7-11-22(25)29/h6-16,32H,5H2,1-4H3.
What are the key properties of 2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol?
2-[2-(2,6-difluorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 496.58 g/mol, XLogP of 5.81, 6 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-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).