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

C27H21F3N2O3 — CID 71659926

IUPAC(3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2/C=C/c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)20-14-11-18(12-15-20)13-16-22-23-24(35-32(22)21-9-5-2-6-10-21)26(34)31(25(23)33)17-19-7-3-1-4-8-19/h1-16,22-24H,17H2/b16-13+/t22-,23-,24+/m0/s1
InChIKeyPERYVPWKLKAADV-QCTPNZLMSA-N
MW478.47 g/mol
LogP5.09
Rot. Bonds5

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

(3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 71659926) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID71659926
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name(3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2/C=C/c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)20-14-11-18(12-15-20)13-16-22-23-24(35-32(22)21-9-5-2-6-10-21)26(34)31(25(23)33)17-19-7-3-1-4-8-19/h1-16,22-24H,17H2/b16-13+/t22-,23-,24+/m0/s1
InChIKeyPERYVPWKLKAADV-QCTPNZLMSA-N
XLogP5.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.09
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 (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 71659926) is (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2/C=C/c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PERYVPWKLKAADV-QCTPNZLMSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)20-14-11-18(12-15-20)13-16-22-23-24(35-32(22)21-9-5-2-6-10-21)26(34)31(25(23)33)17-19-7-3-1-4-8-19/h1-16,22-24H,17H2/b16-13+/t22-,23-,24+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 478.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-benzyl-2-phenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 71659926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).