(1S,3R,3aS,6aR)-5-ethyl-1-(4-methoxyphenyl)-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

C29H29F6N3O6 — CID 46904633

IUPAC(1S,3R,3aS,6aR)-5-ethyl-1-(4-methoxyphenyl)-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
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F3N3O4.C2HF3O2/c1-3-33-23(34)20-21(24(33)35)26(31-22(20)17-7-11-19(37-2)12-8-17)13-4-14-32(25(26)36)15-16-5-9-18(10-6-16)27(28,29)30;3-2(4,5)1(6)7/h5-12,20-22,31H,3-4,13-15H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyMSRUFYJSDDLFRK-PLRPEPICSA-N
MW629.55 g/mol
LogP4.17
Rot. Bonds5

About (1S,3R,3aS,6aR)-5-ethyl-1-(4-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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 46904633) has the molecular formula C29H29F6N3O6 and a molecular weight of 629.55 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-ethyl-1-(4-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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 CID46904633
Molecular FormulaC29H29F6N3O6
Molecular Weight629.55 g/mol
Exact Mass629.20
IUPAC Name(1S,3R,3aS,6aR)-5-ethyl-1-(4-methoxyphenyl)-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
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F3N3O4.C2HF3O2/c1-3-33-23(34)20-21(24(33)35)26(31-22(20)17-7-11-19(37-2)12-8-17)13-4-14-32(25(26)36)15-16-5-9-18(10-6-16)27(28,29)30;3-2(4,5)1(6)7/h5-12,20-22,31H,3-4,13-15H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyMSRUFYJSDDLFRK-PLRPEPICSA-N
XLogP4.17
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.55
LogP ≤ 54.17
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-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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 46904633) is (1S,3R,3aS,6aR)-5-ethyl-1-(4-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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 CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccc(C(F)(F)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-methoxyphenyl)-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 MSRUFYJSDDLFRK-PLRPEPICSA-N. The full InChI is InChI=1S/C27H28F3N3O4.C2HF3O2/c1-3-33-23(34)20-21(24(33)35)26(31-22(20)17-7-11-19(37-2)12-8-17)13-4-14-32(25(26)36)15-16-5-9-18(10-6-16)27(28,29)30;3-2(4,5)1(6)7/h5-12,20-22,31H,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-methoxyphenyl)-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)-5-ethyl-1-(4-methoxyphenyl)-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 629.55 g/mol, XLogP of 4.17, 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-methoxyphenyl)-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 46904633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).