[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C23H24F3N3O6S — CID 175115667

IUPAC[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC12CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)CC1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C23H24F3N3O6S/c1-22-13-28(20(30)16-4-8-19(9-5-16)36(27,32)33)10-17(22)11-29(14-22)21(31)34-12-15-2-6-18(7-3-15)35-23(24,25)26/h2-9,17H,10-14H2,1H3,(H2,27,32,33)
InChIKeyBGHGKELMYMNCFY-UHFFFAOYSA-N
MW527.52 g/mol
LogP2.96
Rot. Bonds5

About [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 175115667) has the molecular formula C23H24F3N3O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID175115667
Molecular FormulaC23H24F3N3O6S
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC12CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)CC1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C23H24F3N3O6S/c1-22-13-28(20(30)16-4-8-19(9-5-16)36(27,32)33)10-17(22)11-29(14-22)21(31)34-12-15-2-6-18(7-3-15)35-23(24,25)26/h2-9,17H,10-14H2,1H3,(H2,27,32,33)
InChIKeyBGHGKELMYMNCFY-UHFFFAOYSA-N
XLogP2.96
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720690
(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 142744490
[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 90421587
[(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
[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
6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide
CID 126720800
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 140890171
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 154811745
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412
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
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 175115667) is [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is CC12CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)CC1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BGHGKELMYMNCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6S/c1-22-13-28(20(30)16-4-8-19(9-5-16)36(27,32)33)10-17(22)11-29(14-22)21(31)34-12-15-2-6-18(7-3-15)35-23(24,25)26/h2-9,17H,10-14H2,1H3,(H2,27,32,33).
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 527.52 g/mol, XLogP of 2.96, 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 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 175115667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).