1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide

C9H15F3N2O4S — CID 81343242

IUPAC1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NOCC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O4S/c1-19(16,17)14-4-2-3-7(5-14)8(15)13-18-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyVGTHDINDBLLDOV-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.27
Rot. Bonds4

About 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide

1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide (PubChem CID 81343242) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide
PubChem CID81343242
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NOCC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O4S/c1-19(16,17)14-4-2-3-7(5-14)8(15)13-18-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyVGTHDINDBLLDOV-UHFFFAOYSA-N
XLogP0.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropoxy)-1-methylsulfonylpiperidine-3-carboxamide
CID 115410119
N-cyclopentyloxy-1-methylsulfonylpiperidine-3-carboxamide
CID 83206976
N-(2,2-difluoro-3-hydroxypropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 104858019
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
N-(2-methoxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 2992280
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
CID 56806550
(3S)-N-cyclopentyl-1-methylsulfonylpiperidine-3-carboxamide
CID 6938499
methyl 3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoate
CID 60729585
N-(2-hydroxy-2-methylpentyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 103712870
(3R)-1-methylsulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 7030681
N-[(2R)-2-hydroxypropyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 83031962

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide (CID 81343242) is 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NOCC(F)(F)F)C1.
What is the InChIKey of 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide?
The InChIKey is VGTHDINDBLLDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-19(16,17)14-4-2-3-7(5-14)8(15)13-18-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15).
What are the key properties of 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide?
1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide has a molecular weight of 304.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide is sourced from PubChem (CID 81343242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).