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

C27H31F3N4O5 — CID 46904581

IUPAC(1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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(C)cc3)N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O3.C2HF3O2/c1-4-29-22(30)19-20(23(29)31)25(26-21(19)17-10-8-16(2)9-11-17)12-6-14-28(24(25)32)15-18-7-5-13-27(18)3;3-2(4,5)1(6)7/h5,7-11,13,19-21,26H,4,6,12,14-15H2,1-3H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyYLFUXHYTCVPCEJ-KPVJYDMTSA-N
MW548.56 g/mol
LogP2.79
Rot. Bonds4

About (1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (PubChem CID 46904581) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
PubChem CID46904581
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name(1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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(C)cc3)N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O3.C2HF3O2/c1-4-29-22(30)19-20(23(29)31)25(26-21(19)17-10-8-16(2)9-11-17)12-6-14-28(24(25)32)15-18-7-5-13-27(18)3;3-2(4,5)1(6)7/h5,7-11,13,19-21,26H,4,6,12,14-15H2,1-3H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyYLFUXHYTCVPCEJ-KPVJYDMTSA-N
XLogP2.79
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 52.79
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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (CID 46904581) is (1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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(C)cc3)N[C@]3(CCCN(Cc4cccn4C)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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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 YLFUXHYTCVPCEJ-KPVJYDMTSA-N. The full InChI is InChI=1S/C25H30N4O3.C2HF3O2/c1-4-29-22(30)19-20(23(29)31)25(26-21(19)17-10-8-16(2)9-11-17)12-6-14-28(24(25)32)15-18-7-5-13-27(18)3;3-2(4,5)1(6)7/h5,7-11,13,19-21,26H,4,6,12,14-15H2,1-3H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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 548.56 g/mol, XLogP of 2.79, 4 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-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]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 46904581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).