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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Related Compounds

N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 534602
1-Cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 623482
(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide
CID 89893711
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
3-[(4-Fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 2877115
N-(3-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 571477
N-(3-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 3112066
N1-(4-chlorophenyl)-2-(4-benzyl-3-oxo-2-piperazinyl)acetamide
CID 2806928
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3354062
N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 5305509
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 6470463

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).