N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide

C27H26Br2N2O4 — CID 166352691

IUPACN-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide
SMILESCc1ccc(Oc2cc(Br)ccc2CN(C)C(=O)C(=O)N2CCC(O)(c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C27H26Br2N2O4/c1-18-6-10-23(11-7-18)35-24-15-22(29)9-8-19(24)16-30(2)25(32)26(33)31-13-12-27(34,17-31)20-4-3-5-21(28)14-20/h3-11,14-15,34H,12-13,16-17H2,1-2H3
InChIKeyNGCDBUVRHFFFNR-UHFFFAOYSA-N
MW602.32 g/mol
LogP5.39
Rot. Bonds5

About N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide

N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide (PubChem CID 166352691) has the molecular formula C27H26Br2N2O4 and a molecular weight of 602.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide
PubChem CID166352691
Molecular FormulaC27H26Br2N2O4
Molecular Weight602.32 g/mol
Exact Mass600.03
IUPAC NameN-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide
SMILESCc1ccc(Oc2cc(Br)ccc2CN(C)C(=O)C(=O)N2CCC(O)(c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C27H26Br2N2O4/c1-18-6-10-23(11-7-18)35-24-15-22(29)9-8-19(24)16-30(2)25(32)26(33)31-13-12-27(34,17-31)20-4-3-5-21(28)14-20/h3-11,14-15,34H,12-13,16-17H2,1-2H3
InChIKeyNGCDBUVRHFFFNR-UHFFFAOYSA-N
XLogP5.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
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-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide (CID 166352691) is N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide is Cc1ccc(Oc2cc(Br)ccc2CN(C)C(=O)C(=O)N2CCC(O)(c3cccc(Br)c3)C2)cc1.
What is the InChIKey of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
The InChIKey is NGCDBUVRHFFFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2N2O4/c1-18-6-10-23(11-7-18)35-24-15-22(29)9-8-19(24)16-30(2)25(32)26(33)31-13-12-27(34,17-31)20-4-3-5-21(28)14-20/h3-11,14-15,34H,12-13,16-17H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide?
N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide has a molecular weight of 602.32 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 166352691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).