3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole

C11H15F3N4S — CID 121185766

IUPAC3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CC3CN(CC(F)(F)F)CC3C2)n1
InChIInChI=1S/C11H15F3N4S/c1-7-15-10(19-16-7)18-4-8-2-17(3-9(8)5-18)6-11(12,13)14/h8-9H,2-6H2,1H3
InChIKeyFIMPXGOYIOQSOJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.78
Rot. Bonds2

About 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole

3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole (PubChem CID 121185766) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
PubChem CID121185766
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CC3CN(CC(F)(F)F)CC3C2)n1
InChIInChI=1S/C11H15F3N4S/c1-7-15-10(19-16-7)18-4-8-2-17(3-9(8)5-18)6-11(12,13)14/h8-9H,2-6H2,1H3
InChIKeyFIMPXGOYIOQSOJ-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole with MolForge

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Related Compounds

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305398
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305400
5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305402
5-(4,4-Dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305403
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 108125074
5-[3-(Difluoromethyl)pyrrolidin-1-yl]-3-(propan-2-yl)-1,2,4-thiadiazole
CID 166600619
5-[3-(Fluoromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 171326414
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propyl-1,2,4-thiadiazole
CID 66210480
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-methyl-1,2,4-thiadiazole
CID 66212804
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-ethyl-1,2,4-thiadiazole
CID 66213193
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propan-2-yl-1,2,4-thiadiazole
CID 66213391
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,2,4-thiadiazole
CID 108125154

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole (CID 121185766) is 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole is Cc1nsc(N2CC3CN(CC(F)(F)F)CC3C2)n1.
What is the InChIKey of 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
The InChIKey is FIMPXGOYIOQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c1-7-15-10(19-16-7)18-4-8-2-17(3-9(8)5-18)6-11(12,13)14/h8-9H,2-6H2,1H3.
What are the key properties of 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole has a molecular weight of 292.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 121185766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).