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

C26H22F4N2O3S — CID 15948279

IUPAC2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)c(F)c2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H22F4N2O3S/c1-25(2,33)23-15-32(24(31-23)20-9-4-5-10-21(20)26(28,29)30)17-11-12-19(22(27)14-17)16-7-6-8-18(13-16)36(3,34)35/h4-15,33H,1-3H3
InChIKeyNMDYOPOKVULMKN-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.00
Rot. Bonds5

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

2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948279) has the molecular formula C26H22F4N2O3S and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID15948279
Molecular FormulaC26H22F4N2O3S
Molecular Weight518.53 g/mol
Exact Mass518.13
IUPAC Name2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)c(F)c2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H22F4N2O3S/c1-25(2,33)23-15-32(24(31-23)20-9-4-5-10-21(20)26(28,29)30)17-11-12-19(22(27)14-17)16-7-6-8-18(13-16)36(3,34)35/h4-15,33H,1-3H3
InChIKeyNMDYOPOKVULMKN-UHFFFAOYSA-N
XLogP6.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (CID 15948279) is 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)c(F)c2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is NMDYOPOKVULMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O3S/c1-25(2,33)23-15-32(24(31-23)20-9-4-5-10-21(20)26(28,29)30)17-11-12-19(22(27)14-17)16-7-6-8-18(13-16)36(3,34)35/h4-15,33H,1-3H3.
What are the key properties of 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 518.53 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).