2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide

C13H15F3N2OS — CID 79389152

IUPAC2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2OS/c1-8-11(6-7-17-8)12(19)18-9-2-4-10(5-3-9)20-13(14,15)16/h2-5,8,11,17H,6-7H2,1H3,(H,18,19)
InChIKeyJVZFHTSUMYYBKP-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.23
Rot. Bonds3

About 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide

2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 79389152) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID79389152
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2OS/c1-8-11(6-7-17-8)12(19)18-9-2-4-10(5-3-9)20-13(14,15)16/h2-5,8,11,17H,6-7H2,1H3,(H,18,19)
InChIKeyJVZFHTSUMYYBKP-UHFFFAOYSA-N
XLogP3.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 79383303
N-(4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382751
2-methyl-N-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 79382752
N-[4-(carbamoylamino)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388750
N-(4-bromophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382667
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388149
2-methyl-N-[4-(2-methylpropanoylamino)phenyl]pyrrolidine-3-carboxamide
CID 79378348
N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide
CID 64563218
(2S,3S)-N-(3,4-difluorophenyl)-2-methylpyrrolidine-3-carboxamide;hydrochloride
CID 163269820
3-[4-[(2-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid
CID 115339958
2-methyl-N-[4-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 79389311
N-(4-bromo-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide (CID 79389152) is 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide is CC1NCCC1C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is JVZFHTSUMYYBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-8-11(6-7-17-8)12(19)18-9-2-4-10(5-3-9)20-13(14,15)16/h2-5,8,11,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide?
2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 304.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 79389152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).