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

C16H21ClFN3O2 — CID 72939363

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCN1CC(C(=O)NCc2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C16H21ClFN3O2/c1-20(2)5-6-21-10-12(7-15(21)22)16(23)19-9-11-3-4-13(18)8-14(11)17/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,19,23)
InChIKeyNDJKHKQZAXLQQJ-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.51
Rot. Bonds6

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

N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 72939363) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID72939363
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCN1CC(C(=O)NCc2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C16H21ClFN3O2/c1-20(2)5-6-21-10-12(7-15(21)22)16(23)19-9-11-3-4-13(18)8-14(11)17/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,19,23)
InChIKeyNDJKHKQZAXLQQJ-UHFFFAOYSA-N
XLogP1.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97198038
(3R)-1-[2-(dimethylamino)ethyl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 97207589
1-[3-(dimethylamino)propyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 108787450
1-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113185893
N-[(2-chloro-4-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 143820684
1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 72924619
(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97206956
4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119353454
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71463306
(3S)-1-[2-(dimethylamino)ethyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97192259
(3S)-1-[2-(dimethylamino)ethyl]-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95923496
(3R)-1-[2-(dimethylamino)ethyl]-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95923495

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 72939363) is N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide is CN(C)CCN1CC(C(=O)NCc2ccc(F)cc2Cl)CC1=O.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NDJKHKQZAXLQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-20(2)5-6-21-10-12(7-15(21)22)16(23)19-9-11-3-4-13(18)8-14(11)17/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,19,23).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 341.81 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 72939363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).