(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H10ClF3N2O3 — CID 6578395

IUPAC(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2=C(c3ccc(Cl)cc3)NO[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10ClF3N2O3/c19-11-6-4-9(5-7-11)14-13-15(27-23-14)17(26)24(16(13)25)12-3-1-2-10(8-12)18(20,21)22/h1-8,15,23H/t15-/m1/s1
InChIKeyFRBFUFFFFNQHTH-OAHLLOKOSA-N
MW394.74 g/mol
LogP3.55
Rot. Bonds2

About (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6578395) has the molecular formula C18H10ClF3N2O3 and a molecular weight of 394.74 g/mol. Its IUPAC name is (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6578395
Molecular FormulaC18H10ClF3N2O3
Molecular Weight394.74 g/mol
Exact Mass394.03
IUPAC Name(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2=C(c3ccc(Cl)cc3)NO[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10ClF3N2O3/c19-11-6-4-9(5-7-11)14-13-15(27-23-14)17(26)24(16(13)25)12-3-1-2-10(8-12)18(20,21)22/h1-8,15,23H/t15-/m1/s1
InChIKeyFRBFUFFFFNQHTH-OAHLLOKOSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 53.55
H-Bond Donors ≤ 51
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 (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6578395) is (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2=C(c3ccc(Cl)cc3)NO[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FRBFUFFFFNQHTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H10ClF3N2O3/c19-11-6-4-9(5-7-11)14-13-15(27-23-14)17(26)24(16(13)25)12-3-1-2-10(8-12)18(20,21)22/h1-8,15,23H/t15-/m1/s1.
What are the key properties of (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 394.74 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6578395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).