1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide

C21H33F3N2O2S — CID 22645404

IUPAC1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide
SMILESCCCCCCN1CCC(C)(c2cccc(CNS(=O)(=O)C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C21H33F3N2O2S/c1-4-5-6-7-12-26-13-11-20(3,17(2)16-26)19-10-8-9-18(14-19)15-25-29(27,28)21(22,23)24/h8-10,14,17,25H,4-7,11-13,15-16H2,1-3H3
InChIKeyOSQJHDNSTCKHPU-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.81
Rot. Bonds9

About 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide

1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide (PubChem CID 22645404) has the molecular formula C21H33F3N2O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide
PubChem CID22645404
Molecular FormulaC21H33F3N2O2S
Molecular Weight434.57 g/mol
Exact Mass434.22
IUPAC Name1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide
SMILESCCCCCCN1CCC(C)(c2cccc(CNS(=O)(=O)C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C21H33F3N2O2S/c1-4-5-6-7-12-26-13-11-20(3,17(2)16-26)19-10-8-9-18(14-19)15-25-29(27,28)21(22,23)24/h8-10,14,17,25H,4-7,11-13,15-16H2,1-3H3
InChIKeyOSQJHDNSTCKHPU-UHFFFAOYSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide (CID 22645404) is 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide is CCCCCCN1CCC(C)(c2cccc(CNS(=O)(=O)C(F)(F)F)c2)C(C)C1.
What is the InChIKey of 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is OSQJHDNSTCKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O2S/c1-4-5-6-7-12-26-13-11-20(3,17(2)16-26)19-10-8-9-18(14-19)15-25-29(27,28)21(22,23)24/h8-10,14,17,25H,4-7,11-13,15-16H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 434.57 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 22645404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).