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

C27H25F3N2O3S — CID 15948850

IUPAC2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H25F3N2O3S/c1-26(2,33)24-17-32(25(31-24)15-18-6-4-8-21(14-18)27(28,29)30)22-12-10-19(11-13-22)20-7-5-9-23(16-20)36(3,34)35/h4-14,16-17,33H,15H2,1-3H3
InChIKeyAONJRTMVTWTQQL-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.78
Rot. Bonds6

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

2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948850) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol
PubChem CID15948850
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H25F3N2O3S/c1-26(2,33)24-17-32(25(31-24)15-18-6-4-8-21(14-18)27(28,29)30)22-12-10-19(11-13-22)20-7-5-9-23(16-20)36(3,34)35/h4-14,16-17,33H,15H2,1-3H3
InChIKeyAONJRTMVTWTQQL-UHFFFAOYSA-N
XLogP5.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.78
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-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol (CID 15948850) is 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
The InChIKey is AONJRTMVTWTQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-26(2,33)24-17-32(25(31-24)15-18-6-4-8-21(14-18)27(28,29)30)22-12-10-19(11-13-22)20-7-5-9-23(16-20)36(3,34)35/h4-14,16-17,33H,15H2,1-3H3.
What are the key properties of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol?
2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol has a molecular weight of 514.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).