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

C27H24F4N2O3S — CID 15948278

IUPAC2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3ccccc3C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H24F4N2O3S/c1-4-37(35,36)19-9-7-8-17(14-19)20-13-12-18(15-23(20)28)33-16-24(26(2,3)34)32-25(33)21-10-5-6-11-22(21)27(29,30)31/h5-16,34H,4H2,1-3H3
InChIKeyHXZOWSCEIFVCRA-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.39
Rot. Bonds6

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

2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948278) has the molecular formula C27H24F4N2O3S and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID15948278
Molecular FormulaC27H24F4N2O3S
Molecular Weight532.56 g/mol
Exact Mass532.14
IUPAC Name2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3ccccc3C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H24F4N2O3S/c1-4-37(35,36)19-9-7-8-17(14-19)20-13-12-18(15-23(20)28)33-16-24(26(2,3)34)32-25(33)21-10-5-6-11-22(21)27(29,30)31/h5-16,34H,4H2,1-3H3
InChIKeyHXZOWSCEIFVCRA-UHFFFAOYSA-N
XLogP6.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.39
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)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (CID 15948278) is 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3ccccc3C(F)(F)F)cc2F)c1.
What is the InChIKey of 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is HXZOWSCEIFVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O3S/c1-4-37(35,36)19-9-7-8-17(14-19)20-13-12-18(15-23(20)28)33-16-24(26(2,3)34)32-25(33)21-10-5-6-11-22(21)27(29,30)31/h5-16,34H,4H2,1-3H3.
What are the key properties of 2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[1-[4-(3-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 532.56 g/mol, XLogP of 6.39, 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-ethylsulfonylphenyl)-3-fluorophenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).