(3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C20H27F5N2O3S — CID 155824179

About (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155824179) has the molecular formula C20H27F5N2O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155824179
• Molecular Formula: C20H27F5N2O3S
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.17
• IUPAC Name: (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N2C[C@@]3(F)CN(CCC(C)(C)C)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26F2N2OS.C2HF3O2/c1-12-8-14(13(2)24-12)22-10-17(19)9-21(7-6-16(3,4)5)11-18(17,20)15(22)23;3-2(4,5)1(6)7/h8H,6-7,9-11H2,1-5H3;(H,6,7)/t17-,18+;/m0./s1
• InChIKey: AJMIGXDEJYSTNK-CJRXIRLBSA-N
• XLogP: 4.51
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155824179) is (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1cc(N2C[C@@]3(F)CN(CCC(C)(C)C)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is AJMIGXDEJYSTNK-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H26F2N2OS.C2HF3O2/c1-12-8-14(13(2)24-12)22-10-17(19)9-21(7-6-16(3,4)5)11-18(17,20)15(22)23;3-2(4,5)1(6)7/h8H,6-7,9-11H2,1-5H3;(H,6,7)/t17-,18+;/m0./s1.

What are the key properties of (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?

(3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).