2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

C11H19F3N2O3S — CID 60918121

IUPAC2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O3S/c1-20(18,19)6-4-9(15)10(17)16-5-2-3-8(7-16)11(12,13)14/h8-9H,2-7,15H2,1H3
InChIKeyDSQPMDLACGXJOK-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.55
Rot. Bonds4

About 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 60918121) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID60918121
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O3S/c1-20(18,19)6-4-9(15)10(17)16-5-2-3-8(7-16)11(12,13)14/h8-9H,2-7,15H2,1H3
InChIKeyDSQPMDLACGXJOK-UHFFFAOYSA-N
XLogP0.55
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 60918121) is 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is DSQPMDLACGXJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-20(18,19)6-4-9(15)10(17)16-5-2-3-8(7-16)11(12,13)14/h8-9H,2-7,15H2,1H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one has a molecular weight of 316.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 60918121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).