[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C23H21F3N2O5S — CID 164533393

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H21F3N2O5S/c24-23(25,26)19-5-7-20(8-6-19)34(31,32)28-11-16-9-27(10-17(16)12-28)21(29)15-1-3-18(4-2-15)22(30)13-33-14-22/h1-8,30H,9-14H2
InChIKeyARBMSYODCOPFBU-UHFFFAOYSA-N
MW494.49 g/mol
LogP2.38
Rot. Bonds4

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 164533393) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID164533393
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H21F3N2O5S/c24-23(25,26)19-5-7-20(8-6-19)34(31,32)28-11-16-9-27(10-17(16)12-28)21(29)15-1-3-18(4-2-15)22(30)13-33-14-22/h1-8,30H,9-14H2
InChIKeyARBMSYODCOPFBU-UHFFFAOYSA-N
XLogP2.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 52.38
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

[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533293
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
(4-morpholin-4-ylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26467896
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 164533340
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]oxy]piperidin-1-yl]methanone
CID 164533331
[4-(piperidin-1-ylmethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24654694

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 164533393) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is ARBMSYODCOPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c24-23(25,26)19-5-7-20(8-6-19)34(31,32)28-11-16-9-27(10-17(16)12-28)21(29)15-1-3-18(4-2-15)22(30)13-33-14-22/h1-8,30H,9-14H2.
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 494.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[5-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 164533393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).