[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C18H21F3N4O3S — CID 155832834

IUPAC[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-18-5-4-17-15(18)11-19-7-12-9-20(10-13(12)8-19)16(21)14-3-2-6-22-14;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)/t12-,13+;
InChIKeyHOKNLWZHRYUBDQ-OEEJBDNKSA-N
MW430.45 g/mol
LogP2.32
Rot. Bonds3

About [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832834) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832834
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-18-5-4-17-15(18)11-19-7-12-9-20(10-13(12)8-19)16(21)14-3-2-6-22-14;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)/t12-,13+;
InChIKeyHOKNLWZHRYUBDQ-OEEJBDNKSA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832834) is [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HOKNLWZHRYUBDQ-OEEJBDNKSA-N. The full InChI is InChI=1S/C16H20N4OS.C2HF3O2/c1-18-5-4-17-15(18)11-19-7-12-9-20(10-13(12)8-19)16(21)14-3-2-6-22-14;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)/t12-,13+;.
What are the key properties of [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).