5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H20ClF3N4O4 — CID 4208597

About 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4208597) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4208597
• Molecular Formula: C21H20ClF3N4O4
• Molecular Weight: 484.86 g/mol
• Exact Mass: 484.11
• IUPAC Name: 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(C2C3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C3ON2C)cc1
• InChI: InChI=1S/C21H20ClF3N4O4/c1-28-16(11-3-5-13(32-2)6-4-11)15-17(33-28)20(31)29(19(15)30)8-7-26-18-14(22)9-12(10-27-18)21(23,24)25/h3-6,9-10,15-17H,7-8H2,1-2H3,(H,26,27)
• InChIKey: OFHVCFCZKMVWME-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.86
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4208597) is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2C3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C3ON2C)cc1.

What is the InChIKey of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is OFHVCFCZKMVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-28-16(11-3-5-13(32-2)6-4-11)15-17(33-28)20(31)29(19(15)30)8-7-26-18-14(22)9-12(10-27-18)21(23,24)25/h3-6,9-10,15-17H,7-8H2,1-2H3,(H,26,27).

What are the key properties of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 484.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4208597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).