1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

C17H18BrFN2O3 — CID 7799933

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H18BrFN2O3/c1-10-4-2-3-5-14(10)21-16(23)15(22)20(17(21)24)9-11-6-7-12(18)8-13(11)19/h6-8,10,14H,2-5,9H2,1H3/t10-,14+/m1/s1
InChIKeyNNWJHABCICNLCV-YGRLFVJLSA-N
MW397.24 g/mol
LogP3.46
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (PubChem CID 7799933) has the molecular formula C17H18BrFN2O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
PubChem CID7799933
Molecular FormulaC17H18BrFN2O3
Molecular Weight397.24 g/mol
Exact Mass396.05
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H18BrFN2O3/c1-10-4-2-3-5-14(10)21-16(23)15(22)20(17(21)24)9-11-6-7-12(18)8-13(11)19/h6-8,10,14H,2-5,9H2,1H3/t10-,14+/m1/s1
InChIKeyNNWJHABCICNLCV-YGRLFVJLSA-N
XLogP3.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopentylimidazolidine-2,4,5-trione
CID 7756296
1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750691
(2S,3aS,7aR)-1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833730
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 8607595
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
1-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopentylimidazolidine-2,4,5-trione
CID 41070149
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
1-[(1R,2S)-2-methylcyclohexyl]-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4,5-trione
CID 7799803
N-[(2-fluorophenyl)carbamoyl]-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7799936
1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800200
1-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7799925

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (CID 7799933) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The InChIKey is NNWJHABCICNLCV-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H18BrFN2O3/c1-10-4-2-3-5-14(10)21-16(23)15(22)20(17(21)24)9-11-6-7-12(18)8-13(11)19/h6-8,10,14H,2-5,9H2,1H3/t10-,14+/m1/s1.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione has a molecular weight of 397.24 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7799933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).