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

C21H20ClFN2O2 — CID 91916065

IUPAC(3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18-7-6-15(10-19(18)23)11-24-12-16-17(13-24)21(27)25(20(16)26)9-8-14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-13H2/t16-,17+
InChIKeyOFEROKYFDRGYOI-CALCHBBNSA-N
MW386.85 g/mol
LogP3.14
Rot. Bonds5

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

(3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916065) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916065
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name(3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18-7-6-15(10-19(18)23)11-24-12-16-17(13-24)21(27)25(20(16)26)9-8-14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-13H2/t16-,17+
InChIKeyOFEROKYFDRGYOI-CALCHBBNSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.14
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 (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916065) is (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is OFEROKYFDRGYOI-CALCHBBNSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-18-7-6-15(10-19(18)23)11-24-12-16-17(13-24)21(27)25(20(16)26)9-8-14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-13H2/t16-,17+.
What are the key properties of (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 386.85 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).