2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C23H19BrF4N2O4 — CID 118956782

About 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118956782) has the molecular formula C23H19BrF4N2O4 and a molecular weight of 543.31 g/mol. Its IUPAC name is 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• PubChem CID: 118956782
• Molecular Formula: C23H19BrF4N2O4
• Molecular Weight: 543.31 g/mol
• Exact Mass: 542.05
• IUPAC Name: 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(Br)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C23H19BrF4N2O4/c1-13(23(26,27)28)29(11-14-2-5-17(25)6-3-14)19(31)12-30-20(32)22(34-21(30)33)9-8-15-10-16(24)4-7-18(15)22/h2-7,10,13H,8-9,11-12H2,1H3/t13-,22+/m0/s1
• InChIKey: MMTKAYBLVDGJAA-WHEQGISXSA-N
• XLogP: 4.69
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.31
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The IUPAC name of 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118956782) is 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The canonical SMILES for 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(Br)ccc32)C1=O)C(F)(F)F.

What is the InChIKey of 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The InChIKey is MMTKAYBLVDGJAA-WHEQGISXSA-N. The full InChI is InChI=1S/C23H19BrF4N2O4/c1-13(23(26,27)28)29(11-14-2-5-17(25)6-3-14)19(31)12-30-20(32)22(34-21(30)33)9-8-15-10-16(24)4-7-18(15)22/h2-7,10,13H,8-9,11-12H2,1H3/t13-,22+/m0/s1.

What are the key properties of 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 543.31 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118956782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).