2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C23H18BrF4N3O4 — CID 118957863

IUPAC2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-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(CC(=O)c3cc(Br)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C23H18BrF4N3O4/c1-12(23(26,27)28)30(10-13-2-5-15(25)6-3-13)19(33)11-31-20(34)22(29-21(31)35)9-18(32)16-8-14(24)4-7-17(16)22/h2-8,12H,9-11H2,1H3,(H,29,35)/t12-,22-/m0/s1
InChIKeyUCICQLJZEXBBBY-YTEVENLXSA-N
MW556.31 g/mol
LogP3.90
Rot. Bonds5

About 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957863) has the molecular formula C23H18BrF4N3O4 and a molecular weight of 556.31 g/mol. Its IUPAC name is 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118957863
Molecular FormulaC23H18BrF4N3O4
Molecular Weight556.31 g/mol
Exact Mass555.04
IUPAC Name2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-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(CC(=O)c3cc(Br)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C23H18BrF4N3O4/c1-12(23(26,27)28)30(10-13-2-5-15(25)6-3-13)19(33)11-31-20(34)22(29-21(31)35)9-18(32)16-8-14(24)4-7-17(16)22/h2-8,12H,9-11H2,1H3,(H,29,35)/t12-,22-/m0/s1
InChIKeyUCICQLJZEXBBBY-YTEVENLXSA-N
XLogP3.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-[2-(4-Bromophenyl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 16350198
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
5-(4-Bromo-2-fluorophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155529560
6-Bromo-3'-[2-(2,4-difluorophenyl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 155532127
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 155534603
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155550893
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 155560615
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-ethylimidazolidine-2,4-dione
CID 155564447
2-[(3S)-6-bromo-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 118956933
CID 58197015
CID 58197015
5-(3-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155531993
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 155534854

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957863) is 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-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(CC(=O)c3cc(Br)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is UCICQLJZEXBBBY-YTEVENLXSA-N. The full InChI is InChI=1S/C23H18BrF4N3O4/c1-12(23(26,27)28)30(10-13-2-5-15(25)6-3-13)19(33)11-31-20(34)22(29-21(31)35)9-18(32)16-8-14(24)4-7-17(16)22/h2-8,12H,9-11H2,1H3,(H,29,35)/t12-,22-/m0/s1.
What are the key properties of 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 556.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-bromo-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).