N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H21F3N2OS — CID 112659124

IUPACN-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCC(CSC)N(C)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H21F3N2OS/c1-4-9(7-19-3)17(2)10(18)11(12(13,14)15)5-6-16-8-11/h9,16H,4-8H2,1-3H3
InChIKeyFUPQBIBBHHKCHH-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.13
Rot. Bonds5

About N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 112659124) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID112659124
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC NameN-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCC(CSC)N(C)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H21F3N2OS/c1-4-9(7-19-3)17(2)10(18)11(12(13,14)15)5-6-16-8-11/h9,16H,4-8H2,1-3H3
InChIKeyFUPQBIBBHHKCHH-UHFFFAOYSA-N
XLogP2.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 112659124) is N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is CCC(CSC)N(C)C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is FUPQBIBBHHKCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-4-9(7-19-3)17(2)10(18)11(12(13,14)15)5-6-16-8-11/h9,16H,4-8H2,1-3H3.
What are the key properties of N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 112659124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).