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

C18H10F4N2O3 — CID 40617917

IUPAC(3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H10F4N2O3/c19-10-7-5-9(6-8-10)14-13-15(27-23-14)17(26)24(16(13)25)12-4-2-1-3-11(12)18(20,21)22/h1-8,13,15H/t13-,15-/m0/s1
InChIKeyDYYJQEBZCSKBGN-ZFWWWQNUSA-N
MW378.28 g/mol
LogP3.14
Rot. Bonds2

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

(3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 40617917) has the molecular formula C18H10F4N2O3 and a molecular weight of 378.28 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID40617917
Molecular FormulaC18H10F4N2O3
Molecular Weight378.28 g/mol
Exact Mass378.06
IUPAC Name(3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H10F4N2O3/c19-10-7-5-9(6-8-10)14-13-15(27-23-14)17(26)24(16(13)25)12-4-2-1-3-11(12)18(20,21)22/h1-8,13,15H/t13-,15-/m0/s1
InChIKeyDYYJQEBZCSKBGN-ZFWWWQNUSA-N
XLogP3.14
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.14
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 (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 40617917) is (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DYYJQEBZCSKBGN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H10F4N2O3/c19-10-7-5-9(6-8-10)14-13-15(27-23-14)17(26)24(16(13)25)12-4-2-1-3-11(12)18(20,21)22/h1-8,13,15H/t13-,15-/m0/s1.
What are the key properties of (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 378.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 40617917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).