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

C17H22ClFN2O2 — CID 5002143

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCN1CC(C(=O)NCc2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C17H22ClFN2O2/c1-11(2)5-6-21-10-13(7-16(21)22)17(23)20-9-12-3-4-14(19)8-15(12)18/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,20,23)
InChIKeyALZJPFIJVNSAIT-UHFFFAOYSA-N
MW340.83 g/mol
LogP2.99
Rot. Bonds6

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

N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 5002143) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID5002143
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCN1CC(C(=O)NCc2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C17H22ClFN2O2/c1-11(2)5-6-21-10-13(7-16(21)22)17(23)20-9-12-3-4-14(19)8-15(12)18/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,20,23)
InChIKeyALZJPFIJVNSAIT-UHFFFAOYSA-N
XLogP2.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-1-cyclohexyl-5-oxo-3-pyrrolidinecarboxamide
CID 2926616
N-(2-chlorobenzyl)butanamide
CID 885659
N-[(2-chlorophenyl)methyl]pentanamide
CID 2218154
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
N-benzyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3239373
2-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]benzamide
CID 18135532
1-cyclooctyl-N-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide
CID 4251323
1-benzyl-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4880709
(S)-N-(2,3-dichlorobenzyl)-3-methyl-N-(pyrrolidin-3-yl)butanamide
CID 11500848
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)pentanamide
CID 11515426
(S)-N-(2,4-dichlorobenzyl)-3-methyl-N-(pyrrolidin-3-yl)butanamide
CID 11529992
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)butyramide
CID 11558708

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (CID 5002143) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CCN1CC(C(=O)NCc2ccc(F)cc2Cl)CC1=O.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ALZJPFIJVNSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-11(2)5-6-21-10-13(7-16(21)22)17(23)20-9-12-3-4-14(19)8-15(12)18/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,20,23).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 340.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5002143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).