2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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

C27H26F4N4O4 — CID 118957432

About 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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-(3,4-dihydro-2H-pyrrol-5-ylamino)-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 118957432) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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-(3,4-dihydro-2H-pyrrol-5-ylamino)-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: 118957432
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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(NC4=NCCC4)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C27H26F4N4O4/c1-16(27(29,30)31)34(14-17-4-6-19(28)7-5-17)23(36)15-35-24(37)26(39-25(35)38)11-10-18-13-20(8-9-21(18)26)33-22-3-2-12-32-22/h4-9,13,16H,2-3,10-12,14-15H2,1H3,(H,32,33)/t16-,26+/m0/s1
• InChIKey: XRCKRFYRTVNVJP-YHAMSUFESA-N
• XLogP: 4.53
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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-(3,4-dihydro-2H-pyrrol-5-ylamino)-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 118957432) is 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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-(3,4-dihydro-2H-pyrrol-5-ylamino)-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-(3,4-dihydro-2H-pyrrol-5-ylamino)-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(NC4=NCCC4)ccc32)C1=O)C(F)(F)F.

What is the InChIKey of 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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 XRCKRFYRTVNVJP-YHAMSUFESA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-16(27(29,30)31)34(14-17-4-6-19(28)7-5-17)23(36)15-35-24(37)26(39-25(35)38)11-10-18-13-20(8-9-21(18)26)33-22-3-2-12-32-22/h4-9,13,16H,2-3,10-12,14-15H2,1H3,(H,32,33)/t16-,26+/m0/s1.

What are the key properties of 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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-(3,4-dihydro-2H-pyrrol-5-ylamino)-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 546.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-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 118957432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).