4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione

C27H30F2N4O3 — CID 145216001

About 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione

4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione (PubChem CID 145216001) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione
• PubChem CID: 145216001
• Molecular Formula: C27H30F2N4O3
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione
• SMILES: CN(CCC1NC(=O)OC1=O)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H30F2N4O3/c1-27(2,3)23(32(4)13-12-21-25(34)36-26(35)31-21)24-30-22(19-14-18(28)10-11-20(19)29)16-33(24)15-17-8-6-5-7-9-17/h5-11,14,16,21,23H,12-13,15H2,1-4H3,(H,31,35)
• InChIKey: ODTOYERYJCKXRR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione?

The IUPAC name of 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione (CID 145216001) is 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione.

What is the SMILES notation for 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione?

The canonical SMILES for 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione is CN(CCC1NC(=O)OC1=O)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione?

The InChIKey is ODTOYERYJCKXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-27(2,3)23(32(4)13-12-21-25(34)36-26(35)31-21)24-30-22(19-14-18(28)10-11-20(19)29)16-33(24)15-17-8-6-5-7-9-17/h5-11,14,16,21,23H,12-13,15H2,1-4H3,(H,31,35).

What are the key properties of 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione?

4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione has a molecular weight of 496.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-methylamino]ethyl]-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 145216001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).