(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H19F3N2O3 — CID 27851438

IUPAC(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)18-11-7-10-17(14-18)21-20-22(33-30(21)19-12-5-2-6-13-19)24(32)29(23(20)31)15-16-8-3-1-4-9-16/h1-14,20-22H,15H2/t20-,21-,22-/m1/s1
InChIKeyIQBCKQICGVMOMB-YPAWHYETSA-N
MW452.43 g/mol
LogP4.75
Rot. Bonds4

About (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27851438) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27851438
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)18-11-7-10-17(14-18)21-20-22(33-30(21)19-12-5-2-6-13-19)24(32)29(23(20)31)15-16-8-3-1-4-9-16/h1-14,20-22H,15H2/t20-,21-,22-/m1/s1
InChIKeyIQBCKQICGVMOMB-YPAWHYETSA-N
XLogP4.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aS)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586720
(3R,3aS,6aR)-5-benzyl-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481127
(3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576162
(3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361627
4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
CID 3900137
5-benzyl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4615837
(3R,3aS,6aS)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578353
(3S,3aR,6aR)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7005801
(3R,3aR,6aR)-5-benzyl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100865208
5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5210517
(3R,3aS,6aR)-5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7731975
(3R,3aR,6aS)-5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 988032

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27851438) is (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is IQBCKQICGVMOMB-YPAWHYETSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-25(27,28)18-11-7-10-17(14-18)21-20-22(33-30(21)19-12-5-2-6-13-19)24(32)29(23(20)31)15-16-8-3-1-4-9-16/h1-14,20-22H,15H2/t20-,21-,22-/m1/s1.
What are the key properties of (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 452.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27851438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).