[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H19F4N3O3S — CID 155823872

IUPAC[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C17H18FN3OS.C2HF3O2/c18-15-3-1-12(2-4-15)5-20-6-13-8-21(9-14(13)7-20)17(22)16-10-23-11-19-16;3-2(4,5)1(6)7/h1-4,10-11,13-14H,5-9H2;(H,6,7)/t13-,14+;
InChIKeyUSFZBAZMBGPCFS-KAECKJJSSA-N
MW445.44 g/mol
LogP3.12
Rot. Bonds3

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

[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823872) has the molecular formula C19H19F4N3O3S and a molecular weight of 445.44 g/mol. Its IUPAC name is [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155823872
Molecular FormulaC19H19F4N3O3S
Molecular Weight445.44 g/mol
Exact Mass445.11
IUPAC Name[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C17H18FN3OS.C2HF3O2/c18-15-3-1-12(2-4-15)5-20-6-13-8-21(9-14(13)7-20)17(22)16-10-23-11-19-16;3-2(4,5)1(6)7/h1-4,10-11,13-14H,5-9H2;(H,6,7)/t13-,14+;
InChIKeyUSFZBAZMBGPCFS-KAECKJJSSA-N
XLogP3.12
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155823872) is [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is USFZBAZMBGPCFS-KAECKJJSSA-N. The full InChI is InChI=1S/C17H18FN3OS.C2HF3O2/c18-15-3-1-12(2-4-15)5-20-6-13-8-21(9-14(13)7-20)17(22)16-10-23-11-19-16;3-2(4,5)1(6)7/h1-4,10-11,13-14H,5-9H2;(H,6,7)/t13-,14+;.
What are the key properties of [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).