[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C21H21F3N4O6S — CID 86299028

IUPAC[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)nc1
InChIInChI=1S/C21H21F3N4O6S/c22-21(23,24)34-16-3-1-13(2-4-16)12-33-20(30)28-10-14-8-27(9-15(14)11-28)19(29)18-6-5-17(7-26-18)35(25,31)32/h1-7,14-15H,8-12H2,(H2,25,31,32)/t14-,15-/m0/s1
InChIKeyLPUCKELJZSZQBC-GJZGRUSLSA-N
MW514.48 g/mol
LogP1.97
Rot. Bonds5

About [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 86299028) has the molecular formula C21H21F3N4O6S and a molecular weight of 514.48 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID86299028
Molecular FormulaC21H21F3N4O6S
Molecular Weight514.48 g/mol
Exact Mass514.11
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)nc1
InChIInChI=1S/C21H21F3N4O6S/c22-21(23,24)34-16-3-1-13(2-4-16)12-33-20(30)28-10-14-8-27(9-15(14)11-28)19(29)18-6-5-17(7-26-18)35(25,31)32/h1-7,14-15H,8-12H2,(H2,25,31,32)/t14-,15-/m0/s1
InChIKeyLPUCKELJZSZQBC-GJZGRUSLSA-N
XLogP1.97
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 86299028) is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)nc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is LPUCKELJZSZQBC-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H21F3N4O6S/c22-21(23,24)34-16-3-1-13(2-4-16)12-33-20(30)28-10-14-8-27(9-15(14)11-28)19(29)18-6-5-17(7-26-18)35(25,31)32/h1-7,14-15H,8-12H2,(H2,25,31,32)/t14-,15-/m0/s1.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 514.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(5-sulfamoylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 86299028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).