N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide

C21H22BrFN2O2 — CID 56505972

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
SMILESO=C(NCCc1ccc(F)c(Br)c1)C(c1ccccc1)N1CCCCC1=O
InChIInChI=1S/C21H22BrFN2O2/c22-17-14-15(9-10-18(17)23)11-12-24-21(27)20(16-6-2-1-3-7-16)25-13-5-4-8-19(25)26/h1-3,6-7,9-10,14,20H,4-5,8,11-13H2,(H,24,27)
InChIKeyQITYUWFJSWVYJT-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.00
Rot. Bonds6

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide (PubChem CID 56505972) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
PubChem CID56505972
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
SMILESO=C(NCCc1ccc(F)c(Br)c1)C(c1ccccc1)N1CCCCC1=O
InChIInChI=1S/C21H22BrFN2O2/c22-17-14-15(9-10-18(17)23)11-12-24-21(27)20(16-6-2-1-3-7-16)25-13-5-4-8-19(25)26/h1-3,6-7,9-10,14,20H,4-5,8,11-13H2,(H,24,27)
InChIKeyQITYUWFJSWVYJT-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide (CID 56505972) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide is O=C(NCCc1ccc(F)c(Br)c1)C(c1ccccc1)N1CCCCC1=O.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide?
The InChIKey is QITYUWFJSWVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c22-17-14-15(9-10-18(17)23)11-12-24-21(27)20(16-6-2-1-3-7-16)25-13-5-4-8-19(25)26/h1-3,6-7,9-10,14,20H,4-5,8,11-13H2,(H,24,27).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide has a molecular weight of 433.32 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide is sourced from PubChem (CID 56505972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).