(1S,3R,3aS,6aR)-5-methyl-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

C26H26F6N4O5 — CID 46904679

IUPAC(1S,3R,3aS,6aR)-5-methyl-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
SMILESCN1C(=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/C24H25F3N4O3.C2HF3O2/c1-29-11-3-5-16(29)13-31-12-4-10-23(22(31)34)18-17(20(32)30(2)21(18)33)19(28-23)14-6-8-15(9-7-14)24(25,26)27;3-2(4,5)1(6)7/h3,5-9,11,17-19,28H,4,10,12-13H2,1-2H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyWJLQJCHWNHVPNL-PLRMZIDKSA-N
MW588.51 g/mol
LogP3.11
Rot. Bonds3

About (1S,3R,3aS,6aR)-5-methyl-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-methyl-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 46904679) has the molecular formula C26H26F6N4O5 and a molecular weight of 588.51 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-methyl-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-methyl-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 CID46904679
Molecular FormulaC26H26F6N4O5
Molecular Weight588.51 g/mol
Exact Mass588.18
IUPAC Name(1S,3R,3aS,6aR)-5-methyl-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
SMILESCN1C(=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/C24H25F3N4O3.C2HF3O2/c1-29-11-3-5-16(29)13-31-12-4-10-23(22(31)34)18-17(20(32)30(2)21(18)33)19(28-23)14-6-8-15(9-7-14)24(25,26)27;3-2(4,5)1(6)7/h3,5-9,11,17-19,28H,4,10,12-13H2,1-2H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyWJLQJCHWNHVPNL-PLRMZIDKSA-N
XLogP3.11
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.51
LogP ≤ 53.11
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-methyl-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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Related Compounds

(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenyl-3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44347533
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(4-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate
CID 45266135
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate
CID 45266136
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-2-ylphenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 49797062
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 49797072
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-3-ylphenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 49797073
(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904541
(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
(1S,3R,3aS,6aR)-5-benzyl-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 46904601
(2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300873
(3aS*,5S*,9aS*)-2-(3-pyridinylmethyl)-5-[4-(trifluoromethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16190377
(1S,3R,3aS,6aR)-5-methyl-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 46904561

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-methyl-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-methyl-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 46904679) is (1S,3R,3aS,6aR)-5-methyl-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-methyl-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-methyl-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 CN1C(=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-methyl-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 WJLQJCHWNHVPNL-PLRMZIDKSA-N. The full InChI is InChI=1S/C24H25F3N4O3.C2HF3O2/c1-29-11-3-5-16(29)13-31-12-4-10-23(22(31)34)18-17(20(32)30(2)21(18)33)19(28-23)14-6-8-15(9-7-14)24(25,26)27;3-2(4,5)1(6)7/h3,5-9,11,17-19,28H,4,10,12-13H2,1-2H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-5-methyl-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-methyl-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 588.51 g/mol, XLogP of 3.11, 3 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-methyl-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 46904679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).