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N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H19F3N2OS — CID 113477449

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCSCCC(C)NC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H19F3N2OS/c1-8(3-6-18-2)16-9(17)10(11(12,13)14)4-5-15-7-10/h8,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyQAGHKRWHIVQVAL-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.79
Rot. Bonds5

About N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 113477449) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID113477449
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC NameN-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCSCCC(C)NC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H19F3N2OS/c1-8(3-6-18-2)16-9(17)10(11(12,13)14)4-5-15-7-10/h8,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyQAGHKRWHIVQVAL-UHFFFAOYSA-N
XLogP1.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 113477449) is N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is CSCCC(C)NC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is QAGHKRWHIVQVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-8(3-6-18-2)16-9(17)10(11(12,13)14)4-5-15-7-10/h8,15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 284.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 113477449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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