(1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid

C28H29F4N3O6 — CID 46904629

IUPAC(1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28FN3O4.C2HF3O2/c1-3-30-23(31)20-21(24(30)32)26(28-22(20)17-7-11-19(34-2)12-8-17)13-4-14-29(25(26)33)15-16-5-9-18(27)10-6-16;3-2(4,5)1(6)7/h5-12,20-22,28H,3-4,13-15H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyKWCDHVQZXJXRLA-PLRPEPICSA-N
MW579.55 g/mol
LogP3.29
Rot. Bonds5

About (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid

(1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (PubChem CID 46904629) has the molecular formula C28H29F4N3O6 and a molecular weight of 579.55 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
PubChem CID46904629
Molecular FormulaC28H29F4N3O6
Molecular Weight579.55 g/mol
Exact Mass579.20
IUPAC Name(1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28FN3O4.C2HF3O2/c1-3-30-23(31)20-21(24(30)32)26(28-22(20)17-7-11-19(34-2)12-8-17)13-4-14-29(25(26)33)15-16-5-9-18(27)10-6-16;3-2(4,5)1(6)7/h5-12,20-22,28H,3-4,13-15H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyKWCDHVQZXJXRLA-PLRPEPICSA-N
XLogP3.29
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (CID 46904629) is (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The InChIKey is KWCDHVQZXJXRLA-PLRPEPICSA-N. The full InChI is InChI=1S/C26H28FN3O4.C2HF3O2/c1-3-30-23(31)20-21(24(30)32)26(28-22(20)17-7-11-19(34-2)12-8-17)13-4-14-29(25(26)33)15-16-5-9-18(27)10-6-16;3-2(4,5)1(6)7/h5-12,20-22,28H,3-4,13-15H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
(1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid has a molecular weight of 579.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aR)-5-ethyl-1'-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46904629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).