2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

C27H28FN3O3S — CID 15947394

IUPAC2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCN(C)c1cccc(F)c1-c1nc(C(C)(C)O)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C27H28FN3O3S/c1-27(2,32)24-17-31(26(29-24)25-22(28)10-7-11-23(25)30(3)4)20-14-12-18(13-15-20)19-8-6-9-21(16-19)35(5,33)34/h6-17,32H,1-5H3
InChIKeyXYXIYWHCIUTSRF-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.04
Rot. Bonds6

About 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15947394) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID15947394
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC Name2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCN(C)c1cccc(F)c1-c1nc(C(C)(C)O)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C27H28FN3O3S/c1-27(2,32)24-17-31(26(29-24)25-22(28)10-7-11-23(25)30(3)4)20-14-12-18(13-15-20)19-8-6-9-21(16-19)35(5,33)34/h6-17,32H,1-5H3
InChIKeyXYXIYWHCIUTSRF-UHFFFAOYSA-N
XLogP5.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (CID 15947394) is 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is CN(C)c1cccc(F)c1-c1nc(C(C)(C)O)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is XYXIYWHCIUTSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-27(2,32)24-17-31(26(29-24)25-22(28)10-7-11-23(25)30(3)4)20-14-12-18(13-15-20)19-8-6-9-21(16-19)35(5,33)34/h6-17,32H,1-5H3.
What are the key properties of 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 493.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)-6-fluorophenyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).