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

C21H20ClFN2O2 — CID 91916062

IUPAC(3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18-8-4-7-15(19(18)23)11-24-12-16-17(13-24)21(27)25(20(16)26)10-9-14-5-2-1-3-6-14/h1-8,16-17H,9-13H2/t16-,17+
InChIKeyKPNZDZSGYAGSQK-CALCHBBNSA-N
MW386.85 g/mol
LogP3.14
Rot. Bonds5

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

(3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916062) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916062
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name(3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18-8-4-7-15(19(18)23)11-24-12-16-17(13-24)21(27)25(20(16)26)10-9-14-5-2-1-3-6-14/h1-8,16-17H,9-13H2/t16-,17+
InChIKeyKPNZDZSGYAGSQK-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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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
5-[(4-Chlorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905964
5-[(2-Fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905969
(3aR,6aS)-5-(3-chloro-2-fluorobenzyl)-2-(2-methoxyethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91915994
5-[(2-Chloro-4-fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905959
(3aR,6aS)-2-phenethyl-5-[4-(trifluoromethyl)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905968
(3aR,6aS)-5-(3-chloro-4-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916060
(3aR,6aS)-5-(4-chloro-3-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916065
N-[(3-Chloro-4-fluorophenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 53041215
N-[(2-Chloro-4-fluorophenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 53041216
(3aR,6aS)-5-(5-chloro-2-fluorobenzyl)-2-(2-methoxyethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905904
5-[(5-Chloro-2-fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905958

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916062) is (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is KPNZDZSGYAGSQK-CALCHBBNSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-18-8-4-7-15(19(18)23)11-24-12-16-17(13-24)21(27)25(20(16)26)10-9-14-5-2-1-3-6-14/h1-8,16-17H,9-13H2/t16-,17+.
What are the key properties of (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-[(3-chloro-2-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 (3aS,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).