(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

C17H13BrFN3O4 — CID 41080939

IUPAC(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H13BrFN3O4/c1-17(11-3-6-13(7-4-11)22(25)26)15(23)21(16(24)20-17)9-10-2-5-12(18)8-14(10)19/h2-8H,9H2,1H3,(H,20,24)/t17-/m1/s1
InChIKeyRRBRGKJQICOQED-QGZVFWFLSA-N
MW422.21 g/mol
LogP3.46
Rot. Bonds4

About (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 41080939) has the molecular formula C17H13BrFN3O4 and a molecular weight of 422.21 g/mol. Its IUPAC name is (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID41080939
Molecular FormulaC17H13BrFN3O4
Molecular Weight422.21 g/mol
Exact Mass421.01
IUPAC Name(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H13BrFN3O4/c1-17(11-3-6-13(7-4-11)22(25)26)15(23)21(16(24)20-17)9-10-2-5-12(18)8-14(10)19/h2-8H,9H2,1H3,(H,20,24)/t17-/m1/s1
InChIKeyRRBRGKJQICOQED-QGZVFWFLSA-N
XLogP3.46
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7171098
(5S)-3-[(2,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180278
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
3-[(4-bromo-2-fluorophenyl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 55374656
3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51288617
(5R)-3-[(2-methoxy-5-methylphenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7627670
3-[(3,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 42964351
(5R)-5-(4-tert-butylphenyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 7812605
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
N-(2,6-difluorophenyl)-2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180337
(5S)-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180183
(5R)-5-(3-bromophenyl)-5-methyl-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 2710989

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 41080939) is (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is RRBRGKJQICOQED-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H13BrFN3O4/c1-17(11-3-6-13(7-4-11)22(25)26)15(23)21(16(24)20-17)9-10-2-5-12(18)8-14(10)19/h2-8H,9H2,1H3,(H,20,24)/t17-/m1/s1.
What are the key properties of (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 422.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 41080939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).