5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C17H18F3N3O2S — CID 66846373

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ncc(N3CC4CNCC4C3)s2)cc1
InChIInChI=1S/C15H17N3S.C2HF3O2/c1-2-4-11(5-3-1)15-17-8-14(19-15)18-9-12-6-16-7-13(12)10-18;3-2(4,5)1(6)7/h1-5,8,12-13,16H,6-7,9-10H2;(H,6,7)
InChIKeyCVAOJWAOKVNTSP-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.10
Rot. Bonds2

About 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 66846373) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID66846373
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ncc(N3CC4CNCC4C3)s2)cc1
InChIInChI=1S/C15H17N3S.C2HF3O2/c1-2-4-11(5-3-1)15-17-8-14(19-15)18-9-12-6-16-7-13(12)10-18;3-2(4,5)1(6)7/h1-5,8,12-13,16H,6-7,9-10H2;(H,6,7)
InChIKeyCVAOJWAOKVNTSP-UHFFFAOYSA-N
XLogP3.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 66846373) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2ncc(N3CC4CNCC4C3)s2)cc1.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is CVAOJWAOKVNTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S.C2HF3O2/c1-2-4-11(5-3-1)15-17-8-14(19-15)18-9-12-6-16-7-13(12)10-18;3-2(4,5)1(6)7/h1-5,8,12-13,16H,6-7,9-10H2;(H,6,7).
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 385.41 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66846373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).