(3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C28H22F2N6O4 — CID 98273021

About (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98273021) has the molecular formula C28H22F2N6O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98273021
• Molecular Formula: C28H22F2N6O4
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.17
• IUPAC Name: (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1
• InChI: InChI=1S/C28H22F2N6O4/c29-28(30)40-20-13-11-17(12-14-20)21-15-22(18-7-3-1-4-8-18)36(32-21)23(37)16-34-25-24(31-33-34)26(38)35(27(25)39)19-9-5-2-6-10-19/h1-14,22,24-25,28H,15-16H2/t22-,24-,25+/m0/s1
• InChIKey: DDNBIKIMHZHHII-ZKMPZPQNSA-N
• XLogP: 3.96
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98273021) is (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1.

What is the InChIKey of (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is DDNBIKIMHZHHII-ZKMPZPQNSA-N. The full InChI is InChI=1S/C28H22F2N6O4/c29-28(30)40-20-13-11-17(12-14-20)21-15-22(18-7-3-1-4-8-18)36(32-21)23(37)16-34-25-24(31-33-34)26(38)35(27(25)39)19-9-5-2-6-10-19/h1-14,22,24-25,28H,15-16H2/t22-,24-,25+/m0/s1.

What are the key properties of (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 544.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3S)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98273021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).