6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C22H24BrFN4O5 — CID 122512449

IUPAC6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(CCC2(C)C=CC=CC2C(=O)O)NC(=O)N(NC(=O)Nc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C22H24BrFN4O5/c1-3-22(11-10-21(2)9-5-4-6-14(21)17(29)30)18(31)28(20(33)26-22)27-19(32)25-16-8-7-13(23)12-15(16)24/h4-9,12,14H,3,10-11H2,1-2H3,(H,26,33)(H,29,30)(H2,25,27,32)
InChIKeyOLFWMEJDIWRDNU-UHFFFAOYSA-N
MW523.36 g/mol
LogP3.94
Rot. Bonds7

About 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 122512449) has the molecular formula C22H24BrFN4O5 and a molecular weight of 523.36 g/mol. Its IUPAC name is 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID122512449
Molecular FormulaC22H24BrFN4O5
Molecular Weight523.36 g/mol
Exact Mass522.09
IUPAC Name6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(CCC2(C)C=CC=CC2C(=O)O)NC(=O)N(NC(=O)Nc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C22H24BrFN4O5/c1-3-22(11-10-21(2)9-5-4-6-14(21)17(29)30)18(31)28(20(33)26-22)27-19(32)25-16-8-7-13(23)12-15(16)24/h4-9,12,14H,3,10-11H2,1-2H3,(H,26,33)(H,29,30)(H2,25,27,32)
InChIKeyOLFWMEJDIWRDNU-UHFFFAOYSA-N
XLogP3.94
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.36
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

1-[4-(2-aminoethyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-3-(4-bromophenyl)urea
CID 122684826
1-(4-bromo-2-fluorophenyl)-3-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)urea
CID 71572374
1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea
CID 71572835
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444011
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
1-(4-bromo-2-fluorophenyl)-3-(4-methylpentan-2-yl)urea
CID 154969132
2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430757
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 122512449) is 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(CCC2(C)C=CC=CC2C(=O)O)NC(=O)N(NC(=O)Nc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OLFWMEJDIWRDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O5/c1-3-22(11-10-21(2)9-5-4-6-14(21)17(29)30)18(31)28(20(33)26-22)27-19(32)25-16-8-7-13(23)12-15(16)24/h4-9,12,14H,3,10-11H2,1-2H3,(H,26,33)(H,29,30)(H2,25,27,32).
What are the key properties of 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 523.36 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-ethyl-2,5-dioxoimidazolidin-4-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 122512449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).