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

C28H27F6N3O6 — CID 46904613

IUPAC(1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O4.C2HF3O2/c1-31-22(33)19-20(23(31)34)25(30-21(19)16-6-10-18(36-2)11-7-16)12-3-13-32(24(25)35)14-15-4-8-17(9-5-15)26(27,28)29;3-2(4,5)1(6)7/h4-11,19-21,30H,3,12-14H2,1-2H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyOALNNRXCDGPRPS-KPVJYDMTSA-N
MW615.53 g/mol
LogP3.78
Rot. Bonds4

About (1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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 46904613) has the molecular formula C28H27F6N3O6 and a molecular weight of 615.53 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
PubChem CID46904613
Molecular FormulaC28H27F6N3O6
Molecular Weight615.53 g/mol
Exact Mass615.18
IUPAC Name(1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O4.C2HF3O2/c1-31-22(33)19-20(23(31)34)25(30-21(19)16-6-10-18(36-2)11-7-16)12-3-13-32(24(25)35)14-15-4-8-17(9-5-15)26(27,28)29;3-2(4,5)1(6)7/h4-11,19-21,30H,3,12-14H2,1-2H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyOALNNRXCDGPRPS-KPVJYDMTSA-N
XLogP3.78
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (CID 46904613) is (1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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 OALNNRXCDGPRPS-KPVJYDMTSA-N. The full InChI is InChI=1S/C26H26F3N3O4.C2HF3O2/c1-31-22(33)19-20(23(31)34)25(30-21(19)16-6-10-18(36-2)11-7-16)12-3-13-32(24(25)35)14-15-4-8-17(9-5-15)26(27,28)29;3-2(4,5)1(6)7/h4-11,19-21,30H,3,12-14H2,1-2H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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 615.53 g/mol, XLogP of 3.78, 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)-1-(4-methoxyphenyl)-5-methyl-1'-[[4-(trifluoromethyl)phenyl]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 46904613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).