1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine

C13H23F3N2O2S — CID 106780494

IUPAC1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
SMILESCS(=O)(=O)N1CCCC(CC2CC(C(F)(F)F)CCN2)C1
InChIInChI=1S/C13H23F3N2O2S/c1-21(19,20)18-6-2-3-10(9-18)7-12-8-11(4-5-17-12)13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyXNXCFXYJEIZYJH-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.98
Rot. Bonds3

About 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine

1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine (PubChem CID 106780494) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
PubChem CID106780494
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
SMILESCS(=O)(=O)N1CCCC(CC2CC(C(F)(F)F)CCN2)C1
InChIInChI=1S/C13H23F3N2O2S/c1-21(19,20)18-6-2-3-10(9-18)7-12-8-11(4-5-17-12)13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyXNXCFXYJEIZYJH-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-(piperidin-4-ylmethyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 119930356
N-[(4,4-difluoro-6-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343595
N-[[(2S,3R,5S)-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343599
N-[(5-ethyl-4,4-difluoropiperidin-3-yl)methyl]methanesulfonamide
CID 139343643
N-[(4,4-difluoro-2-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343667
N-((4,4-Difluoro-2,5-dimethylpiperidin-3-yl)methyl)methanesulfonamide
CID 139343963
1-Methyl-3-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 156087609
N-[[(2S,3R,5S)-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide;methane
CID 162066506
4-(3-Piperidin-4-ylpropyl)piperidine;trifluoromethanesulfonamide
CID 162622253
3-[1-(3,3-Difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine
CID 167287004
N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)methanesulfonamide
CID 169312487
(2R,6S)-2-fluoro-6-methyl-1-(piperidin-4-ylmethylsulfonyl)piperidine
CID 173833610

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
The IUPAC name of 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine (CID 106780494) is 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine.
What is the SMILES notation for 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
The canonical SMILES for 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine is CS(=O)(=O)N1CCCC(CC2CC(C(F)(F)F)CCN2)C1.
What is the InChIKey of 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
The InChIKey is XNXCFXYJEIZYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-21(19,20)18-6-2-3-10(9-18)7-12-8-11(4-5-17-12)13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine has a molecular weight of 328.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[[4-(trifluoromethyl)piperidin-2-yl]methyl]piperidine is sourced from PubChem (CID 106780494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).