[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C22H19F4N3O6S — CID 90421587

IUPAC[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2C=C3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)c(F)c1
InChIInChI=1S/C22H19F4N3O6S/c23-19-7-17(36(27,32)33)5-6-18(19)20(30)28-8-14-10-29(11-15(14)9-28)21(31)34-12-13-1-3-16(4-2-13)35-22(24,25)26/h1-8,15H,9-12H2,(H2,27,32,33)/t15-/m0/s1
InChIKeyUYDWVHOGYPJTSL-HNNXBMFYSA-N
MW529.47 g/mol
LogP2.98
Rot. Bonds5

About [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 90421587) has the molecular formula C22H19F4N3O6S and a molecular weight of 529.47 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID90421587
Molecular FormulaC22H19F4N3O6S
Molecular Weight529.47 g/mol
Exact Mass529.09
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2C=C3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)c(F)c1
InChIInChI=1S/C22H19F4N3O6S/c23-19-7-17(36(27,32)33)5-6-18(19)20(30)28-8-14-10-29(11-15(14)9-28)21(31)34-12-13-1-3-16(4-2-13)35-22(24,25)26/h1-8,15H,9-12H2,(H2,27,32,33)/t15-/m0/s1
InChIKeyUYDWVHOGYPJTSL-HNNXBMFYSA-N
XLogP2.98
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 175115667
3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720527
[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate
CID 126737949
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86299027
(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270754
(2-fluorophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 42844185
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
4-[2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 123361103
[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone
CID 162593694

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 90421587) is [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is NS(=O)(=O)c1ccc(C(=O)N2C=C3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)c(F)c1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is UYDWVHOGYPJTSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F4N3O6S/c23-19-7-17(36(27,32)33)5-6-18(19)20(30)28-8-14-10-29(11-15(14)9-28)21(31)34-12-13-1-3-16(4-2-13)35-22(24,25)26/h1-8,15H,9-12H2,(H2,27,32,33)/t15-/m0/s1.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 90421587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).