N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C13H22ClF3N4O2S — CID 120712002

IUPACN-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C13H21F3N4O2S.ClH/c1-2-17-7-11-3-5-20(6-4-11)23(21,22)12-8-18-19(9-12)10-13(14,15)16;/h8-9,11,17H,2-7,10H2,1H3;1H
InChIKeyXITSONFSCJERLP-UHFFFAOYSA-N
MW390.86 g/mol
LogP1.88
Rot. Bonds6

About N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 120712002) has the molecular formula C13H22ClF3N4O2S and a molecular weight of 390.86 g/mol. Its IUPAC name is N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID120712002
Molecular FormulaC13H22ClF3N4O2S
Molecular Weight390.86 g/mol
Exact Mass390.11
IUPAC NameN-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C13H21F3N4O2S.ClH/c1-2-17-7-11-3-5-20(6-4-11)23(21,22)12-8-18-19(9-12)10-13(14,15)16;/h8-9,11,17H,2-7,10H2,1H3;1H
InChIKeyXITSONFSCJERLP-UHFFFAOYSA-N
XLogP1.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride with MolForge

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Related Compounds

(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714040
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712775
N-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120711972
methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate
CID 46967029
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]ethanamine
CID 62593089
N-[(1-methylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990361
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]methanamine;hydrochloride
CID 120709736
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990196
1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
CID 113419392
N-(2-amino-1-cyclopropylethyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120711275

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 120712002) is N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1.Cl.
What is the InChIKey of N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is XITSONFSCJERLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O2S.ClH/c1-2-17-7-11-3-5-20(6-4-11)23(21,22)12-8-18-19(9-12)10-13(14,15)16;/h8-9,11,17H,2-7,10H2,1H3;1H.
What are the key properties of N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 390.86 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 120712002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).