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

C23H19BrF5N3O3 — CID 118957349

IUPAC2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(C[C@@H](F)c3cc(Br)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C23H19BrF5N3O3/c1-12(23(27,28)29)31(10-13-2-5-15(25)6-3-13)19(33)11-32-20(34)22(30-21(32)35)9-18(26)16-8-14(24)4-7-17(16)22/h2-8,12,18H,9-11H2,1H3,(H,30,35)/t12-,18+,22-/m0/s1
InChIKeyKXOQUJFTKRFZGG-PSIQCNSWSA-N
MW560.32 g/mol
LogP4.73
Rot. Bonds5

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

2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957349) has the molecular formula C23H19BrF5N3O3 and a molecular weight of 560.32 g/mol. Its IUPAC name is 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118957349
Molecular FormulaC23H19BrF5N3O3
Molecular Weight560.32 g/mol
Exact Mass559.05
IUPAC Name2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(C[C@@H](F)c3cc(Br)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C23H19BrF5N3O3/c1-12(23(27,28)29)31(10-13-2-5-15(25)6-3-13)19(33)11-32-20(34)22(30-21(32)35)9-18(26)16-8-14(24)4-7-17(16)22/h2-8,12,18H,9-11H2,1H3,(H,30,35)/t12-,18+,22-/m0/s1
InChIKeyKXOQUJFTKRFZGG-PSIQCNSWSA-N
XLogP4.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.32
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957349) is 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-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)N[C@]2(C[C@@H](F)c3cc(Br)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is KXOQUJFTKRFZGG-PSIQCNSWSA-N. The full InChI is InChI=1S/C23H19BrF5N3O3/c1-12(23(27,28)29)31(10-13-2-5-15(25)6-3-13)19(33)11-32-20(34)22(30-21(32)35)9-18(26)16-8-14(24)4-7-17(16)22/h2-8,12,18H,9-11H2,1H3,(H,30,35)/t12-,18+,22-/m0/s1.
What are the key properties of 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 560.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-6-bromo-1-fluoro-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).