3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one

C21H20F3N3O4S — CID 138607574

IUPAC3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
SMILESO=C(C(CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)19-7-6-17(8-25-19)32(30,31)27-11-15-9-26(10-16(15)12-27)20(29)18(13-28)14-4-2-1-3-5-14/h1-8,18,28H,9-13H2
InChIKeyRJBNUTJRMHBGBQ-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.02
Rot. Bonds5

About 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one

3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one (PubChem CID 138607574) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
PubChem CID138607574
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
SMILESO=C(C(CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)19-7-6-17(8-25-19)32(30,31)27-11-15-9-26(10-16(15)12-27)20(29)18(13-28)14-4-2-1-3-5-14/h1-8,18,28H,9-13H2
InChIKeyRJBNUTJRMHBGBQ-UHFFFAOYSA-N
XLogP2.02
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 138607545
1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one
CID 167007032
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CID 146446382
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CID 122068541
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one?
The IUPAC name of 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one (CID 138607574) is 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one is O=C(C(CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1)C2.
What is the InChIKey of 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one?
The InChIKey is RJBNUTJRMHBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)19-7-6-17(8-25-19)32(30,31)27-11-15-9-26(10-16(15)12-27)20(29)18(13-28)14-4-2-1-3-5-14/h1-8,18,28H,9-13H2.
What are the key properties of 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one?
3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one has a molecular weight of 467.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one is sourced from PubChem (CID 138607574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).