N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide

C28H27BrCl2N2O4 — CID 166345607

IUPACN-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
SMILESCOc1ccc(C)c(C2CCCN2C(=O)C(=O)N(C)Cc2ccc(Br)cc2Oc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C28H27BrCl2N2O4/c1-17-6-9-22(36-3)15-24(17)25-5-4-10-33(25)28(35)27(34)32(2)16-18-7-8-19(29)11-26(18)37-23-13-20(30)12-21(31)14-23/h6-9,11-15,25H,4-5,10,16H2,1-3H3
InChIKeyKLIASFWGRBQKGO-UHFFFAOYSA-N
MW606.34 g/mol
LogP7.19
Rot. Bonds6

About N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide

N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide (PubChem CID 166345607) has the molecular formula C28H27BrCl2N2O4 and a molecular weight of 606.34 g/mol. Its IUPAC name is N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
PubChem CID166345607
Molecular FormulaC28H27BrCl2N2O4
Molecular Weight606.34 g/mol
Exact Mass604.05
IUPAC NameN-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
SMILESCOc1ccc(C)c(C2CCCN2C(=O)C(=O)N(C)Cc2ccc(Br)cc2Oc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C28H27BrCl2N2O4/c1-17-6-9-22(36-3)15-24(17)25-5-4-10-33(25)28(35)27(34)32(2)16-18-7-8-19(29)11-26(18)37-23-13-20(30)12-21(31)14-23/h6-9,11-15,25H,4-5,10,16H2,1-3H3
InChIKeyKLIASFWGRBQKGO-UHFFFAOYSA-N
XLogP7.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.34
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 166347628
2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide
CID 166348171
2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997608
N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166352691
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
2-(2,5-dimethoxyphenyl)-N-[(2,4-dimethylphenyl)methyl]pyrrolidine-1-carboxamide
CID 60551262
N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 42921590
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide (CID 166345607) is N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide is COc1ccc(C)c(C2CCCN2C(=O)C(=O)N(C)Cc2ccc(Br)cc2Oc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
The InChIKey is KLIASFWGRBQKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrCl2N2O4/c1-17-6-9-22(36-3)15-24(17)25-5-4-10-33(25)28(35)27(34)32(2)16-18-7-8-19(29)11-26(18)37-23-13-20(30)12-21(31)14-23/h6-9,11-15,25H,4-5,10,16H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide has a molecular weight of 606.34 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 166345607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).