2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide

C23H17BrF5N3O4 — CID 118957153

IUPAC2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CC(=O)c3cc(Br)c(F)cc32)C1=O)C(F)(F)F
InChIInChI=1S/C23H17BrF5N3O4/c1-11(23(27,28)29)31(9-12-2-4-13(25)5-3-12)19(34)10-32-20(35)22(30-21(32)36)8-18(33)14-6-16(24)17(26)7-15(14)22/h2-7,11H,8-10H2,1H3,(H,30,36)/t11-,22?/m1/s1
InChIKeyOJEQIQSXUIVPQT-FAYKFVSFSA-N
MW574.30 g/mol
LogP4.04
Rot. Bonds5

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

2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957153) has the molecular formula C23H17BrF5N3O4 and a molecular weight of 574.30 g/mol. Its IUPAC name is 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118957153
Molecular FormulaC23H17BrF5N3O4
Molecular Weight574.30 g/mol
Exact Mass573.03
IUPAC Name2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CC(=O)c3cc(Br)c(F)cc32)C1=O)C(F)(F)F
InChIInChI=1S/C23H17BrF5N3O4/c1-11(23(27,28)29)31(9-12-2-4-13(25)5-3-12)19(34)10-32-20(35)22(30-21(32)36)8-18(33)14-6-16(24)17(26)7-15(14)22/h2-7,11H,8-10H2,1H3,(H,30,36)/t11-,22?/m1/s1
InChIKeyOJEQIQSXUIVPQT-FAYKFVSFSA-N
XLogP4.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957153) is 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CC(=O)c3cc(Br)c(F)cc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is OJEQIQSXUIVPQT-FAYKFVSFSA-N. The full InChI is InChI=1S/C23H17BrF5N3O4/c1-11(23(27,28)29)31(9-12-2-4-13(25)5-3-12)19(34)10-32-20(35)22(30-21(32)36)8-18(33)14-6-16(24)17(26)7-15(14)22/h2-7,11H,8-10H2,1H3,(H,30,36)/t11-,22?/m1/s1.
What are the key properties of 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 574.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-fluoro-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).