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

C19H26F3NO3S — CID 68571187

IUPAC2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO3S/c1-13(2)17(24)23-10-8-14(9-11-23)18(3,4)27(25,26)16-7-5-6-15(12-16)19(20,21)22/h5-7,12-14H,8-11H2,1-4H3
InChIKeyNNDJHLVMROQNIR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.15
Rot. Bonds4

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

2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 68571187) has the molecular formula C19H26F3NO3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID68571187
Molecular FormulaC19H26F3NO3S
Molecular Weight405.48 g/mol
Exact Mass405.16
IUPAC Name2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO3S/c1-13(2)17(24)23-10-8-14(9-11-23)18(3,4)27(25,26)16-7-5-6-15(12-16)19(20,21)22/h5-7,12-14H,8-11H2,1-4H3
InChIKeyNNDJHLVMROQNIR-UHFFFAOYSA-N
XLogP4.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 68571187) is 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NNDJHLVMROQNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3S/c1-13(2)17(24)23-10-8-14(9-11-23)18(3,4)27(25,26)16-7-5-6-15(12-16)19(20,21)22/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 405.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 68571187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).