2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C19H27F3N2O3S — CID 59447186

IUPAC2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(N)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-17(2,23)16(25)24-10-8-13(9-11-24)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13H,8-11,23H2,1-4H3
InChIKeyAQCYGTKKSFWDTD-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.23
Rot. Bonds4

About 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447186) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447186
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(N)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-17(2,23)16(25)24-10-8-13(9-11-24)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13H,8-11,23H2,1-4H3
InChIKeyAQCYGTKKSFWDTD-UHFFFAOYSA-N
XLogP3.23
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447186) is 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(N)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is AQCYGTKKSFWDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c1-17(2,23)16(25)24-10-8-13(9-11-24)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13H,8-11,23H2,1-4H3.
What are the key properties of 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 420.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).