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

C21H23ClFN3O2 — CID 3240700

IUPACN-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCN(CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)Cc1ccccc1
InChIInChI=1S/C21H23ClFN3O2/c1-25(13-15-5-3-2-4-6-15)10-9-24-21(28)16-11-20(27)26(14-16)17-7-8-19(23)18(22)12-17/h2-8,12,16H,9-11,13-14H2,1H3,(H,24,28)
InChIKeyXWLJUKVBSDKQKV-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.08
Rot. Bonds7

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

N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 3240700) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID3240700
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCN(CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)Cc1ccccc1
InChIInChI=1S/C21H23ClFN3O2/c1-25(13-15-5-3-2-4-6-15)10-9-24-21(28)16-11-20(27)26(14-16)17-7-8-19(23)18(22)12-17/h2-8,12,16H,9-11,13-14H2,1H3,(H,24,28)
InChIKeyXWLJUKVBSDKQKV-UHFFFAOYSA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 3240700) is N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CN(CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XWLJUKVBSDKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-25(13-15-5-3-2-4-6-15)10-9-24-21(28)16-11-20(27)26(14-16)17-7-8-19(23)18(22)12-17/h2-8,12,16H,9-11,13-14H2,1H3,(H,24,28).
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3240700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).