N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

C14H16BrFN2O2 — CID 56783744

IUPACN-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCCc2ccc(Br)cc2F)CC1=O
InChIInChI=1S/C14H16BrFN2O2/c1-18-8-10(6-13(18)19)14(20)17-5-4-9-2-3-11(15)7-12(9)16/h2-3,7,10H,4-6,8H2,1H3,(H,17,20)
InChIKeyKGRDEULFFQQFQY-UHFFFAOYSA-N
MW343.20 g/mol
LogP1.73
Rot. Bonds4

About N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 56783744) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID56783744
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC NameN-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCCc2ccc(Br)cc2F)CC1=O
InChIInChI=1S/C14H16BrFN2O2/c1-18-8-10(6-13(18)19)14(20)17-5-4-9-2-3-11(15)7-12(9)16/h2-3,7,10H,4-6,8H2,1H3,(H,17,20)
InChIKeyKGRDEULFFQQFQY-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 56783744) is N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is CN1CC(C(=O)NCCc2ccc(Br)cc2F)CC1=O.
What is the InChIKey of N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KGRDEULFFQQFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-18-8-10(6-13(18)19)14(20)17-5-4-9-2-3-11(15)7-12(9)16/h2-3,7,10H,4-6,8H2,1H3,(H,17,20).
What are the key properties of N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 343.20 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56783744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).