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

C24H15BrClF3N2O3 — CID 98401220

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

(3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98401220) has the molecular formula C24H15BrClF3N2O3 and a molecular weight of 551.75 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98401220
• Molecular Formula: C24H15BrClF3N2O3
• Molecular Weight: 551.75 g/mol
• Exact Mass: 549.99
• IUPAC Name: (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3cccc(Br)c3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H15BrClF3N2O3/c25-15-4-2-6-18(12-15)31-20(13-7-9-16(26)10-8-13)19-21(34-31)23(33)30(22(19)32)17-5-1-3-14(11-17)24(27,28)29/h1-12,19-21H/t19-,20+,21+/m0/s1
• InChIKey: DWQJRWLAKZVBOH-PWRODBHTSA-N
• XLogP: 6.17
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98401220) is (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[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](c3ccc(Cl)cc3)N(c3cccc(Br)c3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is DWQJRWLAKZVBOH-PWRODBHTSA-N. The full InChI is InChI=1S/C24H15BrClF3N2O3/c25-15-4-2-6-18(12-15)31-20(13-7-9-16(26)10-8-13)19-21(34-31)23(33)30(22(19)32)17-5-1-3-14(11-17)24(27,28)29/h1-12,19-21H/t19-,20+,21+/m0/s1.

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

(3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 551.75 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(3-bromophenyl)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98401220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).