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

C12H19F3N2O2S — CID 114490308

IUPAC1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1CCNCC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)11-3-7-17(8-4-11)20(18,19)9-10-1-5-16-6-2-10/h3,10,16H,1-2,4-9H2
InChIKeyBDICCSMTHZGEQJ-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.51
Rot. Bonds3

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

1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490308) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490308
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1CCNCC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)11-3-7-17(8-4-11)20(18,19)9-10-1-5-16-6-2-10/h3,10,16H,1-2,4-9H2
InChIKeyBDICCSMTHZGEQJ-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Piperidin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonamide
CID 69115799
(4-Fluoro-6-piperidin-1-ylsulfonylcyclohex-2-en-1-yl)methanamine
CID 143465958
N-(cyclohex-3-en-1-ylmethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 75387504
N-(cyclohex-3-en-1-ylmethyl)-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 75431534
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97240062
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97240063
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97326166
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97326167
4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
CID 107488158
N-ethyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethanamine
CID 113591712
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-amine
CID 113591760
4,4,4-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butane-1-sulfonamide
CID 113618310

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490308) is 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CC1CCNCC1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is BDICCSMTHZGEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)11-3-7-17(8-4-11)20(18,19)9-10-1-5-16-6-2-10/h3,10,16H,1-2,4-9H2.
What are the key properties of 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 312.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).