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

C26H20F6N2O3S — CID 15947692

IUPAC1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(O)(c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C26H20F6N2O3S/c1-24(35,26(30,31)32)22-15-34(23(33-22)20-8-3-4-9-21(20)25(27,28)29)18-12-10-16(11-13-18)17-6-5-7-19(14-17)38(2,36)37/h3-15,35H,1-2H3
InChIKeyKBWLULMDLMIALD-UHFFFAOYSA-N
MW554.51 g/mol
LogP6.40
Rot. Bonds5

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

1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15947692) has the molecular formula C26H20F6N2O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID15947692
Molecular FormulaC26H20F6N2O3S
Molecular Weight554.51 g/mol
Exact Mass554.11
IUPAC Name1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(O)(c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C26H20F6N2O3S/c1-24(35,26(30,31)32)22-15-34(23(33-22)20-8-3-4-9-21(20)25(27,28)29)18-12-10-16(11-13-18)17-6-5-7-19(14-17)38(2,36)37/h3-15,35H,1-2H3
InChIKeyKBWLULMDLMIALD-UHFFFAOYSA-N
XLogP6.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (CID 15947692) is 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is CC(O)(c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is KBWLULMDLMIALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O3S/c1-24(35,26(30,31)32)22-15-34(23(33-22)20-8-3-4-9-21(20)25(27,28)29)18-12-10-16(11-13-18)17-6-5-7-19(14-17)38(2,36)37/h3-15,35H,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 554.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).