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

C22H21F3N2O2 — CID 91905968

IUPAC(3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)12-26-13-18-19(14-26)21(29)27(20(18)28)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+
InChIKeyWNJAIMJMOZKWTB-KDURUIRLSA-N
MW402.42 g/mol
LogP3.36
Rot. Bonds5

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

(3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905968) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905968
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)12-26-13-18-19(14-26)21(29)27(20(18)28)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+
InChIKeyWNJAIMJMOZKWTB-KDURUIRLSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905968) is (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is WNJAIMJMOZKWTB-KDURUIRLSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)12-26-13-18-19(14-26)21(29)27(20(18)28)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+.
What are the key properties of (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 402.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).