2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate

C24H21BrClF3N4O5 — CID 59421785

IUPAC2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCCOC(=O)CBr)n1
InChIInChI=1S/C24H21BrClF3N4O5/c1-14-10-17(26)6-7-18(14)30-23(36)32-19-13-33(12-15-2-4-16(5-3-15)24(27,28)29)21(31-19)22(35)38-9-8-37-20(34)11-25/h2-7,10,13H,8-9,11-12H2,1H3,(H2,30,32,36)
InChIKeyKJIQFKHQRUDJMF-UHFFFAOYSA-N
MW617.81 g/mol
LogP5.65
Rot. Bonds9

About 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate

2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate (PubChem CID 59421785) has the molecular formula C24H21BrClF3N4O5 and a molecular weight of 617.81 g/mol. Its IUPAC name is 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate.

Molecular Properties

Compound Name2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
PubChem CID59421785
Molecular FormulaC24H21BrClF3N4O5
Molecular Weight617.81 g/mol
Exact Mass616.03
IUPAC Name2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCCOC(=O)CBr)n1
InChIInChI=1S/C24H21BrClF3N4O5/c1-14-10-17(26)6-7-18(14)30-23(36)32-19-13-33(12-15-2-4-16(5-3-15)24(27,28)29)21(31-19)22(35)38-9-8-37-20(34)11-25/h2-7,10,13H,8-9,11-12H2,1H3,(H2,30,32,36)
InChIKeyKJIQFKHQRUDJMF-UHFFFAOYSA-N
XLogP5.65
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate
CID 67454761
4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
CID 175254749
2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
CID 88886430
ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate
CID 59421739
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
N-(4-chloro-2-methylphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109038512
N-(4-chloro-2-methylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697350
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 2781467
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate?
The IUPAC name of 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate (CID 59421785) is 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate.
What is the SMILES notation for 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate?
The canonical SMILES for 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate is Cc1cc(Cl)ccc1NC(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c(C(=O)OCCOC(=O)CBr)n1.
What is the InChIKey of 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate?
The InChIKey is KJIQFKHQRUDJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClF3N4O5/c1-14-10-17(26)6-7-18(14)30-23(36)32-19-13-33(12-15-2-4-16(5-3-15)24(27,28)29)21(31-19)22(35)38-9-8-37-20(34)11-25/h2-7,10,13H,8-9,11-12H2,1H3,(H2,30,32,36).
What are the key properties of 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate?
2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate has a molecular weight of 617.81 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate is sourced from PubChem (CID 59421785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).