2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol

C28H27F3N2O3S — CID 15948851

IUPAC2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-6-8-21(17-24)20-11-13-23(14-12-20)33-18-25(27(2,3)34)32-26(33)16-19-7-5-9-22(15-19)28(29,30)31/h5-15,17-18,34H,4,16H2,1-3H3
InChIKeyTVYSBHRCTZCIGL-UHFFFAOYSA-N
MW528.60 g/mol
LogP6.17
Rot. Bonds7

About 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol

2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948851) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol
PubChem CID15948851
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-6-8-21(17-24)20-11-13-23(14-12-20)33-18-25(27(2,3)34)32-26(33)16-19-7-5-9-22(15-19)28(29,30)31/h5-15,17-18,34H,4,16H2,1-3H3
InChIKeyTVYSBHRCTZCIGL-UHFFFAOYSA-N
XLogP6.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol (CID 15948851) is 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol is CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
The InChIKey is TVYSBHRCTZCIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-6-8-21(17-24)20-11-13-23(14-12-20)33-18-25(27(2,3)34)32-26(33)16-19-7-5-9-22(15-19)28(29,30)31/h5-15,17-18,34H,4,16H2,1-3H3.
What are the key properties of 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol has a molecular weight of 528.60 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-ethylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).