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

C26H21ClF3N3O3 — CID 98375722

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

(3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98375722) has the molecular formula C26H21ClF3N3O3 and a molecular weight of 515.92 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98375722
• Molecular Formula: C26H21ClF3N3O3
• Molecular Weight: 515.92 g/mol
• Exact Mass: 515.12
• IUPAC Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CN(C)c1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(C(F)(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H21ClF3N3O3/c1-31(2)18-11-13-19(14-12-18)32-24(34)21-22(15-3-5-16(6-4-15)26(28,29)30)33(36-23(21)25(32)35)20-9-7-17(27)8-10-20/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1
• InChIKey: ULTDZXNXCGCCHO-XPWALMASSA-N
• XLogP: 5.48
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98375722) is (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(C)c1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(C(F)(F)F)cc3)C2=O)cc1.

What is the InChIKey of (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is ULTDZXNXCGCCHO-XPWALMASSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3/c1-31(2)18-11-13-19(14-12-18)32-24(34)21-22(15-3-5-16(6-4-15)26(28,29)30)33(36-23(21)25(32)35)20-9-7-17(27)8-10-20/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1.

What are the key properties of (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 515.92 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98375722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).