3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

C22H15F4N3O4S — CID 157320792

IUPAC3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)c(F)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C22H15F4N3O4S/c23-18-11-17(6-8-20(18)33-22(24,25)26)34(31,32)16-4-1-14(2-5-16)3-7-19(30)15-12-28-21-27-9-10-29(21)13-15/h1-2,4-6,8-13H,3,7H2
InChIKeyBEDHAHYNHVPKQO-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.42
Rot. Bonds7

About 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (PubChem CID 157320792) has the molecular formula C22H15F4N3O4S and a molecular weight of 493.44 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
PubChem CID157320792
Molecular FormulaC22H15F4N3O4S
Molecular Weight493.44 g/mol
Exact Mass493.07
IUPAC Name3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)c(F)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C22H15F4N3O4S/c23-18-11-17(6-8-20(18)33-22(24,25)26)34(31,32)16-4-1-14(2-5-16)3-7-19(30)15-12-28-21-27-9-10-29(21)13-15/h1-2,4-6,8-13H,3,7H2
InChIKeyBEDHAHYNHVPKQO-UHFFFAOYSA-N
XLogP4.42
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The IUPAC name of 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (CID 157320792) is 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.
What is the SMILES notation for 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The canonical SMILES for 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is O=C(CCc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)c(F)c2)cc1)c1cnc2nccn2c1.
What is the InChIKey of 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The InChIKey is BEDHAHYNHVPKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O4S/c23-18-11-17(6-8-20(18)33-22(24,25)26)34(31,32)16-4-1-14(2-5-16)3-7-19(30)15-12-28-21-27-9-10-29(21)13-15/h1-2,4-6,8-13H,3,7H2.
What are the key properties of 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one has a molecular weight of 493.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is sourced from PubChem (CID 157320792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).