(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C21H24F3N3O3 — CID 91916106

IUPAC(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2C1=O
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)17-6-2-1-5-14(17)11-25-12-15-16(13-25)20(30)27(19(15)29)10-4-9-26-8-3-7-18(26)28/h1-2,5-6,15-16H,3-4,7-13H2/t15-,16+
InChIKeyCFQDEGCKPWOVNI-IYBDPMFKSA-N
MW423.44 g/mol
LogP2.13
Rot. Bonds6

About (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916106) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916106
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2C1=O
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)17-6-2-1-5-14(17)11-25-12-15-16(13-25)20(30)27(19(15)29)10-4-9-26-8-3-7-18(26)28/h1-2,5-6,15-16H,3-4,7-13H2/t15-,16+
InChIKeyCFQDEGCKPWOVNI-IYBDPMFKSA-N
XLogP2.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916106) is (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is CFQDEGCKPWOVNI-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c22-21(23,24)17-6-2-1-5-14(17)11-25-12-15-16(13-25)20(30)27(19(15)29)10-4-9-26-8-3-7-18(26)28/h1-2,5-6,15-16H,3-4,7-13H2/t15-,16+.
What are the key properties of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 423.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).