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

C27H28F6N4O5 — CID 46904699

IUPAC(1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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(F)(F)F)cc3)N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N4O3.C2HF3O2/c1-3-32-21(33)18-19(22(32)34)24(29-20(18)15-7-9-16(10-8-15)25(26,27)28)11-5-13-31(23(24)35)14-17-6-4-12-30(17)2;3-2(4,5)1(6)7/h4,6-10,12,18-20,29H,3,5,11,13-14H2,1-2H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1
InChIKeyOXXBTGWWVYFEIC-WRCDMPKQSA-N
MW602.53 g/mol
LogP3.50
Rot. Bonds4

About (1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (PubChem CID 46904699) has the molecular formula C27H28F6N4O5 and a molecular weight of 602.53 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
PubChem CID46904699
Molecular FormulaC27H28F6N4O5
Molecular Weight602.53 g/mol
Exact Mass602.20
IUPAC Name(1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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(F)(F)F)cc3)N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N4O3.C2HF3O2/c1-3-32-21(33)18-19(22(32)34)24(29-20(18)15-7-9-16(10-8-15)25(26,27)28)11-5-13-31(23(24)35)14-17-6-4-12-30(17)2;3-2(4,5)1(6)7/h4,6-10,12,18-20,29H,3,5,11,13-14H2,1-2H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1
InChIKeyOXXBTGWWVYFEIC-WRCDMPKQSA-N
XLogP3.50
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.53
LogP ≤ 53.50
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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (CID 46904699) is (1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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(F)(F)F)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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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 OXXBTGWWVYFEIC-WRCDMPKQSA-N. The full InChI is InChI=1S/C25H27F3N4O3.C2HF3O2/c1-3-32-21(33)18-19(22(32)34)24(29-20(18)15-7-9-16(10-8-15)25(26,27)28)11-5-13-31(23(24)35)14-17-6-4-12-30(17)2;3-2(4,5)1(6)7/h4,6-10,12,18-20,29H,3,5,11,13-14H2,1-2H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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 602.53 g/mol, XLogP of 3.50, 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'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]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 46904699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).