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

C12H20ClF3N4O2S — CID 120709740

IUPACN-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C12H19F3N4O2S.ClH/c1-16-6-10-2-4-19(5-3-10)22(20,21)11-7-17-18(8-11)9-12(13,14)15;/h7-8,10,16H,2-6,9H2,1H3;1H
InChIKeyZDLOMTINEYYTTF-UHFFFAOYSA-N
MW376.83 g/mol
LogP1.49
Rot. Bonds5

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

N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride (PubChem CID 120709740) has the molecular formula C12H20ClF3N4O2S and a molecular weight of 376.83 g/mol. Its IUPAC name is N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
PubChem CID120709740
Molecular FormulaC12H20ClF3N4O2S
Molecular Weight376.83 g/mol
Exact Mass376.09
IUPAC NameN-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C12H19F3N4O2S.ClH/c1-16-6-10-2-4-19(5-3-10)22(20,21)11-7-17-18(8-11)9-12(13,14)15;/h7-8,10,16H,2-6,9H2,1H3;1H
InChIKeyZDLOMTINEYYTTF-UHFFFAOYSA-N
XLogP1.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride (CID 120709740) is N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1.Cl.
What is the InChIKey of N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride?
The InChIKey is ZDLOMTINEYYTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S.ClH/c1-16-6-10-2-4-19(5-3-10)22(20,21)11-7-17-18(8-11)9-12(13,14)15;/h7-8,10,16H,2-6,9H2,1H3;1H.
What are the key properties of N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride?
N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride has a molecular weight of 376.83 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 120709740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).