1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C13H15F3N2O3S — CID 17407981

IUPAC1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3S/c1-22(20,21)18-8-2-3-11(18)12(19)17-10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,2-3,8H2,1H3,(H,17,19)
InChIKeyJQVQKWAGIMKELK-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.07
Rot. Bonds3

About 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 17407981) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID17407981
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3S/c1-22(20,21)18-8-2-3-11(18)12(19)17-10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,2-3,8H2,1H3,(H,17,19)
InChIKeyJQVQKWAGIMKELK-UHFFFAOYSA-N
XLogP2.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
N-(Trifluoroacetyl)-L-Valyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 445372
2-[benzyl(methylsulfonyl)amino]-N-(2,6-difluorophenyl)acetamide
CID 1315348
N-(1-Methyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-N-p-tolyl-methanesulfonamide
CID 3158631
2-[benzyl(methylsulfonyl)amino]-N-(3-fluorophenyl)acetamide
CID 838549
N~2~-(4-ethylphenyl)-N~1~-methyl-N~2~-(methylsulfonyl)glycinamide
CID 892680
N~1~-(4-fluorophenyl)-N~2~-(4-methylphenyl)-N~2~-(1-pyrrolidinylsulfonyl)glycinamide
CID 1292272
Cambridge id 7120444
CID 2174614
2-[Methanesulfonyl-(3-trifluoromethyl-phenyl)-amino]-N-(1-phenyl-ethyl)-acetamide
CID 2890670
N,N-Diethyl-2-[methanesulfonyl-(3-trifluoromethyl-phenyl)-amino]-acetamide
CID 3139192
1-(2-fluorophenyl)sulfonyl-N-(4-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 4020789
N-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4879906

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 17407981) is 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is JQVQKWAGIMKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-22(20,21)18-8-2-3-11(18)12(19)17-10-6-4-9(5-7-10)13(14,15)16/h4-7,11H,2-3,8H2,1H3,(H,17,19).
What are the key properties of 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 17407981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).