N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide

C21H25FN2O3S — CID 166621951

IUPACN-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCc1cc(CC2CCN(C(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2)ccc1F
InChIInChI=1S/C21H25FN2O3S/c1-15-12-16(4-9-20(15)22)13-17-10-11-24(14-17)21(25)18-5-7-19(8-6-18)23(2)28(3,26)27/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyLPUVVEJDOXAXDW-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.23
Rot. Bonds5

About N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide

N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 166621951) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
PubChem CID166621951
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCc1cc(CC2CCN(C(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2)ccc1F
InChIInChI=1S/C21H25FN2O3S/c1-15-12-16(4-9-20(15)22)13-17-10-11-24(14-17)21(25)18-5-7-19(8-6-18)23(2)28(3,26)27/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyLPUVVEJDOXAXDW-UHFFFAOYSA-N
XLogP3.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(dimethylamino)phenyl]-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619219
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
(2,6-dimethyl-4-pyridinyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166623325
[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618494
(1-aminocyclobutyl)-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171709660
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 136527673
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97135817
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166624279
1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 166624366
[4-[(4-fluoro-3-methylphenyl)methyl]piperidin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 170373442
N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 169412895
1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 166624175

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide (CID 166621951) is N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide is Cc1cc(CC2CCN(C(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2)ccc1F.
What is the InChIKey of N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is LPUVVEJDOXAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15-12-16(4-9-20(15)22)13-17-10-11-24(14-17)21(25)18-5-7-19(8-6-18)23(2)28(3,26)27/h4-9,12,17H,10-11,13-14H2,1-3H3.
What are the key properties of N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166621951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).