2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C21H24BrFN2O3 — CID 4882872

IUPAC2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1
InChIInChI=1S/C21H24BrFN2O3/c1-27-17-7-4-15(5-8-17)19(25-10-2-3-11-25)13-24-21(26)14-28-20-9-6-16(22)12-18(20)23/h4-9,12,19H,2-3,10-11,13-14H2,1H3,(H,24,26)
InChIKeyXSRUKFSSWRWBJD-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.93
Rot. Bonds8

About 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 4882872) has the molecular formula C21H24BrFN2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID4882872
Molecular FormulaC21H24BrFN2O3
Molecular Weight451.34 g/mol
Exact Mass450.10
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1
InChIInChI=1S/C21H24BrFN2O3/c1-27-17-7-4-15(5-8-17)19(25-10-2-3-11-25)13-24-21(26)14-28-20-9-6-16(22)12-18(20)23/h4-9,12,19H,2-3,10-11,13-14H2,1H3,(H,24,26)
InChIKeyXSRUKFSSWRWBJD-UHFFFAOYSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 4882872) is 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is COc1ccc(C(CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is XSRUKFSSWRWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O3/c1-27-17-7-4-15(5-8-17)19(25-10-2-3-11-25)13-24-21(26)14-28-20-9-6-16(22)12-18(20)23/h4-9,12,19H,2-3,10-11,13-14H2,1H3,(H,24,26).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 451.34 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 4882872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).