(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H18ClF3N2O4 — CID 98361110

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

(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361110) has the molecular formula C25H18ClF3N2O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98361110
• Molecular Formula: C25H18ClF3N2O4
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.09
• IUPAC Name: (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccc(OC(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C1=O
• InChI: InChI=1S/C25H18ClF3N2O4/c1-14-18(26)8-5-9-19(14)30-23(32)20-21(15-10-12-17(13-11-15)34-25(27,28)29)31(35-22(20)24(30)33)16-6-3-2-4-7-16/h2-13,20-22H,1H3/t20-,21+,22+/m0/s1
• InChIKey: ATNWEVGNFUJBPF-BHDDXSALSA-N
• XLogP: 5.60
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361110) is (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccc(OC(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C1=O.

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

The InChIKey is ATNWEVGNFUJBPF-BHDDXSALSA-N. The full InChI is InChI=1S/C25H18ClF3N2O4/c1-14-18(26)8-5-9-19(14)30-23(32)20-21(15-10-12-17(13-11-15)34-25(27,28)29)31(35-22(20)24(30)33)16-6-3-2-4-7-16/h2-13,20-22H,1H3/t20-,21+,22+/m0/s1.

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

(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 502.88 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98361110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).