N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide

C26H23Br2FN2O4 — CID 166345395

IUPACN-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide
SMILESCN(Cc1ccccc1Oc1ccc(Br)cc1F)C(=O)C(=O)N1CCOC(c2ccccc2Br)C1
InChIInChI=1S/C26H23Br2FN2O4/c1-30(15-17-6-2-5-9-22(17)35-23-11-10-18(27)14-21(23)29)25(32)26(33)31-12-13-34-24(16-31)19-7-3-4-8-20(19)28/h2-11,14,24H,12-13,15-16H2,1H3
InChIKeyTWDKYWQHLBEJLB-UHFFFAOYSA-N
MW606.29 g/mol
LogP5.70
Rot. Bonds5

About N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide

N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide (PubChem CID 166345395) has the molecular formula C26H23Br2FN2O4 and a molecular weight of 606.29 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide
PubChem CID166345395
Molecular FormulaC26H23Br2FN2O4
Molecular Weight606.29 g/mol
Exact Mass604.00
IUPAC NameN-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide
SMILESCN(Cc1ccccc1Oc1ccc(Br)cc1F)C(=O)C(=O)N1CCOC(c2ccccc2Br)C1
InChIInChI=1S/C26H23Br2FN2O4/c1-30(15-17-6-2-5-9-22(17)35-23-11-10-18(27)14-21(23)29)25(32)26(33)31-12-13-34-24(16-31)19-7-3-4-8-20(19)28/h2-11,14,24H,12-13,15-16H2,1H3
InChIKeyTWDKYWQHLBEJLB-UHFFFAOYSA-N
XLogP5.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.29
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide (CID 166345395) is N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide is CN(Cc1ccccc1Oc1ccc(Br)cc1F)C(=O)C(=O)N1CCOC(c2ccccc2Br)C1.
What is the InChIKey of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide?
The InChIKey is TWDKYWQHLBEJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2FN2O4/c1-30(15-17-6-2-5-9-22(17)35-23-11-10-18(27)14-21(23)29)25(32)26(33)31-12-13-34-24(16-31)19-7-3-4-8-20(19)28/h2-11,14,24H,12-13,15-16H2,1H3.
What are the key properties of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide?
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide has a molecular weight of 606.29 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[2-(2-bromophenyl)morpholin-4-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 166345395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).