1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C12H19F3N2O2S — CID 114490304

IUPAC1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1CCCCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)10-4-7-17(8-5-10)20(18,19)9-11-3-1-2-6-16-11/h4,11,16H,1-3,5-9H2
InChIKeyUPHUULUKMHZLMF-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.65
Rot. Bonds3

About 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490304) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490304
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1CCCCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)10-4-7-17(8-5-10)20(18,19)9-11-3-1-2-6-16-11/h4,11,16H,1-3,5-9H2
InChIKeyUPHUULUKMHZLMF-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490304) is 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CC1CCCCN1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is UPHUULUKMHZLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)10-4-7-17(8-5-10)20(18,19)9-11-3-1-2-6-16-11/h4,11,16H,1-3,5-9H2.
What are the key properties of 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 312.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).